From 03211e9aad6f2c9c8c63a6a13c6f9bea8649d776 Mon Sep 17 00:00:00 2001 From: scemama Date: Wed, 3 Nov 2021 12:29:53 +0000 Subject: [PATCH] deploy: c3f18d575eee8d64be3136c046499347141a4f6b --- 404.html | 4 +- categories/index.html | 4 +- data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat | 4 +- data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat | 4 +- data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat | 4 +- data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat | 4 +- .../acetaldehyde_CC3_aug-cc-pVTZ_addon.dat | 4 +- ...> acetaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- .../abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat | 4 +- data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat | 4 +- data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat | 4 +- data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat | 12 - ...taldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +- data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat | 4 +- data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat | 14 +- data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat | 14 +- .../acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +- data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat | 14 +- data/abs/acetone_CC2_aug-cc-pVTZ.dat | 14 +- data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat | 14 +- data/abs/acetone_CC3_aug-cc-pVTZ.dat | 14 +- data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat | 14 +- data/abs/acetone_CCSD(T)(a)_aug-cc-pVTZ.dat | 15 + data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat | 10 +- data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat | 10 +- data/abs/acetone_CCSDT_aug-cc-pVTZ.dat | 10 +- data/abs/acetone_CCSD_aug-cc-pVTZ.dat | 14 +- data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat | 14 +- ...> acetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat | 10 +- data/abs/acetone_TBE_aug-cc-pVTZ.dat | 14 +- data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat | 4 +- .../acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 4 +- data/abs/acetylene_CC3_aug-cc-pVTZ.dat | 10 +- data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat | 10 +- ...t => acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 9 +- data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat | 1 - data/abs/acetylene_FCI_aug-cc-pVTZ.dat | 15 - ...acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat | 16 +- .../abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat | 14 +- .../acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +- .../abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat | 14 +- data/abs/acrolein_CASPT2_6-31+G(d)_double.dat | 2 +- .../acrolein_CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../acrolein_CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../acrolein_CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/acrolein_CC2_aug-cc-pVTZ.dat | 16 +- data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat | 14 +- data/abs/acrolein_CC3_6-31+G(d)_double.dat | 2 +- data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat | 2 +- data/abs/acrolein_CC3_aug-cc-pVTZ.dat | 16 +- data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat | 14 +- data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat | 2 +- data/abs/acrolein_CCSD(T)(a)_aug-cc-pVTZ.dat | 14 + data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat | 8 +- data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat | 8 +- data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat | 3 +- data/abs/acrolein_CCSD_aug-cc-pVTZ.dat | 16 +- data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat | 14 +- data/abs/acrolein_FCI_6-31+G(d)_double.dat | 2 +- .../acrolein_MS-CASPT2_6-31+G(d)_double.dat | 2 +- .../acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- .../acrolein_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../acrolein_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- ... acrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 12 +- data/abs/acrolein_TBE_CBS_double.dat | 2 +- data/abs/acrolein_TBE_aug-cc-pVTZ.dat | 16 +- ...at => acrolein_TBE_aug-cc-pVTZ_double.dat} | 6 +- .../acrolein_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- ...acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- ...acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- ...acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat | 2 +- data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat | 6 +- .../ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat | 6 +- data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat | 2 +- data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- data/abs/ammonia_CC2_aug-cc-pVTZ.dat | 2 +- data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat | 2 +- data/abs/ammonia_CC3_aug-cc-pVTZ.dat | 10 +- data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat | 10 +- ...dat => ammonia_CCSD(T)(a)_aug-cc-pVTZ.dat} | 17 +- data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat | 2 +- data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat | 2 +- data/abs/ammonia_CCSD_aug-cc-pVTZ.dat | 2 +- data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat | 2 +- data/abs/ammonia_FCI_aug-cc-pVTZ.dat | 15 - ...> ammonia_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- data/abs/ammonia_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat | 2 +- ...aza-naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat | 21 + ...phthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat | 16 +- data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat | 16 +- .../benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 16 +- data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat | 16 +- data/abs/benzene_CASPT2_6-31+G(d)_double.dat | 4 +- .../abs/benzene_CASPT2_aug-cc-pVDZ_double.dat | 4 +- .../abs/benzene_CASPT2_aug-cc-pVQZ_double.dat | 4 +- .../abs/benzene_CASPT2_aug-cc-pVTZ_double.dat | 4 +- data/abs/benzene_CC2_aug-cc-pVTZ.dat | 16 +- data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat | 16 +- data/abs/benzene_CC3_6-31+G(d)_double.dat | 2 +- data/abs/benzene_CC3_aug-cc-pVDZ_double.dat | 2 +- data/abs/benzene_CC3_aug-cc-pVTZ.dat | 16 +- data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat | 16 +- data/abs/benzene_CC3_aug-cc-pVTZ_double.dat | 2 +- ...dat => benzene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 19 +- data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat | 10 +- data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat | 10 +- data/abs/benzene_CCSDT_6-31+G(d)_double.dat | 2 +- data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- data/abs/benzene_CCSDT_aug-cc-pVTZ.dat | 15 - data/abs/benzene_CCSD_aug-cc-pVTZ.dat | 16 +- data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat | 16 +- data/abs/benzene_FCI_6-31+G(d)_double.dat | 2 +- .../benzene_MS-CASPT2_6-31+G(d)_double.dat | 2 +- .../benzene_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../benzene_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../benzene_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- .../benzene_PC-NEVPT2_6-31+G(d)_double.dat | 4 +- .../benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 4 +- .../benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 4 +- .../benzene_SC-NEVPT2_6-31+G(d)_double.dat | 4 +- .../benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 4 +- .../benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 4 +- .../benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 4 +- ...> benzene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat | 12 +- data/abs/benzene_TBE_CBS_double.dat | 2 +- data/abs/benzene_TBE_aug-cc-pVTZ.dat | 16 +- ...dat => benzene_TBE_aug-cc-pVTZ_double.dat} | 8 +- .../benzene_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- .../benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- .../benzoquinone_CCSD(T)(a)_aug-cc-pVTZ.dat | 19 + ...zoquinone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../abs/beryllium_CASPT2_6-31+G(d)_double.dat | 2 +- .../beryllium_CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../beryllium_CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../beryllium_CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/beryllium_CC3_6-31+G(d)_double.dat | 2 +- data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat | 2 +- data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat | 2 +- data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat | 2 +- .../abs/beryllium_CCSDTQ_6-31+G(d)_double.dat | 2 +- .../beryllium_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- .../beryllium_CCSDTQ_aug-cc-pVQZ_double.dat | 2 +- .../beryllium_CCSDTQ_aug-cc-pVTZ_double.dat | 2 +- data/abs/beryllium_CCSDT_6-31+G(d)_double.dat | 2 +- .../beryllium_CCSDT_aug-cc-pVDZ_double.dat | 2 +- .../beryllium_CCSDT_aug-cc-pVQZ_double.dat | 2 +- .../beryllium_CCSDT_aug-cc-pVTZ_double.dat | 2 +- data/abs/beryllium_FCI_6-31+G(d)_double.dat | 2 +- data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat | 2 +- data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat | 2 +- .../abs/beryllium_NEVPT2_6-31+G(d)_double.dat | 2 +- .../beryllium_NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../beryllium_NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../beryllium_NEVPT2_aug-cc-pVTZ_double.dat | 2 +- ...t => beryllium_TBE_aug-cc-pVTZ_double.dat} | 4 +- data/abs/bh2_U-CC3_aug-cc-pVTZ.dat | 11 - data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat | 18 +- .../butadiene_ADC(2)_aug-cc-pVTZ_addon.dat | 18 +- .../butadiene_ADC(2)_aug-cc-pVTZ_double.dat | 11 + .../butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 18 +- .../butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat | 11 + .../butadiene_ADC(3)_aug-cc-pVTZ_addon.dat | 18 +- .../butadiene_ADC(3)_aug-cc-pVTZ_double.dat | 11 + .../abs/butadiene_CASPT2_6-31+G(d)_double.dat | 2 +- .../butadiene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../butadiene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../butadiene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/butadiene_CC2_aug-cc-pVTZ.dat | 18 +- data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat | 18 +- data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat | 11 + data/abs/butadiene_CC3_6-31+G(d)_double.dat | 2 +- data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat | 2 +- data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat | 2 +- data/abs/butadiene_CC3_aug-cc-pVTZ.dat | 18 +- data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat | 18 +- data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat | 2 +- ...tadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat | 11 + ...t => butadiene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 21 +- data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat | 12 +- .../butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat | 11 + data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat | 11 +- .../butadiene_CCSDT-3_aug-cc-pVTZ_double.dat | 11 + data/abs/butadiene_CCSDT_6-31+G(d)_double.dat | 2 +- .../butadiene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat | 11 +- .../butadiene_CCSDT_aug-cc-pVTZ_double.dat | 11 + data/abs/butadiene_CCSD_aug-cc-pVTZ.dat | 18 +- .../abs/butadiene_CCSD_aug-cc-pVTZ_double.dat | 11 + data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat | 18 +- .../butadiene_CIS(D)_aug-cc-pVTZ_double.dat | 11 + .../butadiene_EOM-MP2_aug-cc-pVTZ_double.dat | 11 + data/abs/butadiene_FCI_6-31+G(d)_double.dat | 2 +- data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat | 2 +- .../butadiene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- ...butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- ...butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- ...butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../butadiene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- ...butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- ...butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- ...butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../butadiene_SCS-CC2_aug-cc-pVTZ_double.dat | 11 + ...butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...ene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat | 11 + ...ne_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat} | 6 +- .../butadiene_SOS-CC2_aug-cc-pVTZ_double.dat | 11 + data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat | 16 +- data/abs/butadiene_TBE_aug-cc-pVTZ.dat | 18 +- ...t => butadiene_TBE_aug-cc-pVTZ_double.dat} | 6 +- .../carbon_dimer_CASPT2_6-31+G(d)_double.dat | 4 +- ...carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat | 4 +- ...carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat | 4 +- ...carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat | 4 +- .../abs/carbon_dimer_CC3_6-31+G(d)_double.dat | 4 +- .../carbon_dimer_CC3_aug-cc-pVDZ_double.dat | 4 +- .../carbon_dimer_CC3_aug-cc-pVQZ_double.dat | 4 +- .../carbon_dimer_CC3_aug-cc-pVTZ_double.dat | 4 +- .../carbon_dimer_CCSDTQP_6-31+G(d)_double.dat | 4 +- ...arbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat | 4 +- .../carbon_dimer_CCSDTQ_6-31+G(d)_double.dat | 4 +- ...carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat | 4 +- ...carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat | 4 +- .../carbon_dimer_CCSDT_6-31+G(d)_double.dat | 4 +- .../carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat | 4 +- .../carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat | 4 +- .../carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat | 4 +- .../abs/carbon_dimer_FCI_6-31+G(d)_double.dat | 4 +- .../carbon_dimer_FCI_aug-cc-pVDZ_double.dat | 4 +- .../carbon_dimer_FCI_aug-cc-pVQZ_double.dat | 4 +- ...arbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat | 4 +- ...bon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat | 4 +- ...bon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat | 4 +- ...bon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat | 4 +- ...arbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat | 4 +- ...bon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat | 4 +- ...bon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat | 4 +- ...bon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat | 4 +- data/abs/carbon_dimer_TBE_CBS_double.dat | 2 +- ...> carbon_dimer_TBE_aug-cc-pVTZ_double.dat} | 6 +- .../carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat | 6 +- ...on_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat | 6 +- data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat | 22 +- .../carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat | 22 +- ...arbon_monoxide_CCSD(T)(a)_aug-cc-pVTZ.dat} | 22 +- data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat | 21 - ..._monoxide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ... carbon_trimer_TBE_aug-cc-pVTZ_double.dat} | 6 +- data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat | 4 +- ...rbonylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat} | 5 +- ...lfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/ccl2_CC3_aug-cc-pVTZ.dat | 8 +- ...TZ.dat => ccl2_CCSD(T)(a)_aug-cc-pVTZ.dat} | 10 +- data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 14 - data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 14 - ...t => ccl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/ccl2_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_CC2_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_CC3_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_CCSD(T)(a)_aug-cc-pVTZ.dat | 11 + data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_CCSDT_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_CCSD_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 11 - ...t => cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- data/abs/cclf_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/cf2_CC3_aug-cc-pVTZ.dat | 4 +- ...VTZ.dat => cf2_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 12 - data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 12 - ...at => cf2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 12 - data/abs/cf2_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/ch_RO-CC3_aug-cc-pVTZ.dat | 13 - data/abs/ch_TBE_aug-cc-pVTZ.dat | 13 - data/abs/ch_U-CCSD_aug-cc-pVTZ.dat | 13 - .../abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat | 8 +- ...yanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat | 8 +- .../cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat | 14 - ...noacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 8 +- ...yanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat | 8 +- data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat | 8 +- .../cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat | 8 +- data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat | 8 +- .../cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat | 8 +- .../cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat | 12 + .../cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- .../cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat | 4 +- data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat | 6 +- data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat | 8 +- .../abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat | 8 +- ...acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +- data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat | 8 +- .../cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 8 +- ...oformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat | 8 +- ...cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat | 14 - ...ormaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat | 8 +- ...oformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat | 8 +- .../abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat | 8 +- ...yanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat | 8 +- .../abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat | 8 +- ...yanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat | 8 +- ...anoformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat | 12 + ...cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- .../cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 4 +- .../cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat | 12 - .../cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat | 8 +- .../cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 8 +- ...maldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...anoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +- .../abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat | 8 +- data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat | 6 +- .../abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat | 6 +- .../cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat | 6 +- .../abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat | 6 +- data/abs/cyanogen_CC2_aug-cc-pVTZ.dat | 6 +- data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat | 6 +- data/abs/cyanogen_CC3_aug-cc-pVTZ.dat | 6 +- data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat | 6 +- ...at => cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat} | 10 +- data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat | 4 +- data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat | 6 +- data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat | 6 +- data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat | 6 +- ... cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat | 6 +- data/abs/cyanogen_TBE_aug-cc-pVTZ.dat | 6 +- .../cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat | 20 +- ...clopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat | 19 +- .../cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat | 19 - ...opentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 19 +- ...clopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat | 19 +- data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat | 20 +- .../cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat | 19 +- data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat | 20 +- .../cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat | 19 +- ...cyclopentadiene_CCSD(T)(a)_aug-cc-pVTZ.dat | 16 + .../cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat | 12 +- .../cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat | 12 +- .../abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat | 7 +- data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat | 20 +- .../cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat | 20 +- ...entadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat | 18 +- data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat | 20 +- ...entadienethione_CCSD(T)(a)_aug-cc-pVTZ.dat | 13 + ...enethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...clopentadienone_CCSD(T)(a)_aug-cc-pVTZ.dat | 13 + ...tadienone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- ...yclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 2 +- data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat | 8 +- .../cyclopropene_CC3_aug-cc-pVTZ_addon.dat | 8 +- ...> cyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 10 +- data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat | 2 - data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat | 14 - data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat | 14 - ...lopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat | 20 +- ...propenethione_ADC(2)_aug-cc-pVTZ_addon.dat | 20 +- ...yclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat | 20 - ...openethione_ADC(2.5)_aug-cc-pVTZ_addon.dat | 20 +- ...propenethione_ADC(3)_aug-cc-pVTZ_addon.dat | 20 +- .../cyclopropenethione_CC2_aug-cc-pVTZ.dat | 20 +- ...clopropenethione_CC2_aug-cc-pVTZ_addon.dat | 20 +- .../cyclopropenethione_CC3_aug-cc-pVTZ.dat | 20 +- ...clopropenethione_CC3_aug-cc-pVTZ_addon.dat | 20 +- ...lopropenethione_CCSD(T)(a)_aug-cc-pVTZ.dat | 16 + ...yclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat | 12 +- ...cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat | 12 +- .../cyclopropenethione_CCSDT_aug-cc-pVTZ.dat | 13 +- .../cyclopropenethione_CCSD_aug-cc-pVTZ.dat | 20 +- .../cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat | 20 +- ...enethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...lopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat | 14 +- .../cyclopropenethione_TBE_aug-cc-pVTZ.dat | 20 +- .../abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat | 22 +- ...yclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat | 22 +- .../cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat | 21 - ...lopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat | 22 +- ...yclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat | 22 +- data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat | 22 +- .../cyclopropenone_CC2_aug-cc-pVTZ_addon.dat | 22 +- data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat | 22 +- .../cyclopropenone_CC3_aug-cc-pVTZ_addon.dat | 22 +- .../cyclopropenone_CCSD(T)(a)_aug-cc-pVTZ.dat | 17 + .../cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat | 14 +- .../cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat | 12 +- data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat | 18 +- data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat | 22 +- .../abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat | 22 +- ...propenone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat | 16 +- data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat | 22 +- data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat | 8 +- .../diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat | 8 +- data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat | 14 - ...diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 8 +- .../diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat | 8 +- data/abs/diacetylene_CC2_aug-cc-pVTZ.dat | 8 +- .../abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat | 8 +- data/abs/diacetylene_CC3_aug-cc-pVTZ.dat | 8 +- .../abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat | 8 +- ...=> diacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 10 +- data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat | 4 +- data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat | 6 +- data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat | 8 +- data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat | 8 +- data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat | 8 +- data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat | 8 +- ...acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 10 +- ...iacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 8 +- data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat | 8 +- .../diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +- data/abs/diacetylene_TBE_aug-cc-pVTZ.dat | 8 +- data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_CC2_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_CC3_aug-cc-pVTZ.dat | 4 +- ...t => diazirine_CCSD(T)(a)_aug-cc-pVTZ.dat} | 14 +- data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_CCSDT_aug-cc-pVTZ.dat | 18 + data/abs/diazirine_CCSD_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat | 4 +- ...diazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 6 +- .../diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +- data/abs/diazirine_TBE_aug-cc-pVTZ.dat | 4 +- .../abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat | 6 +- ...iazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat | 6 +- data/abs/diazomethane_CC2_aug-cc-pVTZ.dat | 2 +- data/abs/diazomethane_CC3_aug-cc-pVTZ.dat | 14 +- .../diazomethane_CC3_aug-cc-pVTZ_addon.dat | 14 +- .../diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat | 13 + data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat | 1 - data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat | 17 - data/abs/diazomethane_FCI_aug-cc-pVTZ.dat | 17 - ...zomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/diazomethane_TBE_aug-cc-pVTZ.dat | 2 +- .../abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat | 12 +- ...luorodiazirine_CCSD(T)(a)_aug-cc-pVTZ.dat} | 10 +- ...diazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat | 4 +- data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat | 6 +- .../dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat | 6 +- data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat | 22 +- data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat | 22 +- .../abs/dinitrogen_CCSD(T)(a)_aug-cc-pVTZ.dat | 17 + data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat | 1 + data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat | 21 - data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat | 21 - ...initrogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat | 4 +- .../abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat | 12 +- data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 12 +- .../abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat | 12 +- data/abs/ethylene_CASPT2_6-31+G(d)_double.dat | 2 +- .../ethylene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../ethylene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../ethylene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat | 12 +- data/abs/ethylene_CC3_6-31+G(d)_double.dat | 2 +- data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat | 2 +- data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat | 2 +- data/abs/ethylene_CC3_aug-cc-pVTZ.dat | 12 +- data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat | 12 +- data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat | 2 +- ...at => ethylene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 12 +- .../abs/ethylene_CCSDTQP_6-31+G(d)_double.dat | 2 +- data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat | 2 +- .../ethylene_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat | 16 - data/abs/ethylene_CCSDT_6-31+G(d)_double.dat | 2 +- .../abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- data/abs/ethylene_FCI_6-31+G(d)_double.dat | 2 +- data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat | 2 +- data/abs/ethylene_FCI_aug-cc-pVTZ.dat | 16 - .../ethylene_MS-CASPT2_6-31+G(d)_double.dat | 2 +- .../ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- .../ethylene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../ethylene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- ... ethylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/ethylene_TBE_aug-cc-pVTZ.dat | 6 +- ...at => ethylene_TBE_aug-cc-pVTZ_double.dat} | 4 +- .../ethylene_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- ...ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- ...ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- ...ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 6 +- .../formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat | 6 +- .../abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat | 8 +- ...ormaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat | 8 +- data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 6 +- .../formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat | 6 +- .../formaldehyde_CASPT2_6-31+G(d)_double.dat | 2 +- ...formaldehyde_CASPT2_aug-cc-pVDZ_double.dat | 2 +- ...formaldehyde_CASPT2_aug-cc-pVQZ_double.dat | 2 +- ...formaldehyde_CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat | 6 +- .../formaldehyde_CC2_aug-cc-pVTZ_addon.dat | 6 +- .../abs/formaldehyde_CC3_6-31+G(d)_double.dat | 2 +- .../formaldehyde_CC3_aug-cc-pVDZ_double.dat | 2 +- .../formaldehyde_CC3_aug-cc-pVQZ_double.dat | 2 +- data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat | 26 +- .../formaldehyde_CC3_aug-cc-pVTZ_addon.dat | 26 +- .../formaldehyde_CC3_aug-cc-pVTZ_double.dat | 2 +- ...> formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat} | 22 +- .../abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 4 +- .../formaldehyde_CCSDTQP_6-31+G(d)_double.dat | 2 +- .../formaldehyde_CCSDTQ_6-31+G(d)_double.dat | 2 +- ...formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 23 - .../formaldehyde_CCSDT_6-31+G(d)_double.dat | 2 +- .../formaldehyde_CCSDT_aug-cc-pVDZ_double.dat | 2 +- .../formaldehyde_CCSDT_aug-cc-pVQZ_double.dat | 2 +- data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 6 +- .../formaldehyde_CCSDT_aug-cc-pVTZ_double.dat | 2 +- data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat | 6 +- data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 6 +- .../abs/formaldehyde_FCI_6-31+G(d)_double.dat | 2 +- .../formaldehyde_FCI_aug-cc-pVDZ_double.dat | 2 +- data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat | 23 - ...ormaldehyde_MS-CASPT2_6-31+G(d)_double.dat | 2 +- ...maldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- ...maldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- ...maldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- ...ormaldehyde_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- ...maldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- ...maldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- ...maldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- ...ormaldehyde_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- ...maldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- ...maldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- ...maldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- ...maldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 6 +- data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat | 6 +- ...> formaldehyde_TBE_aug-cc-pVTZ_double.dat} | 4 +- ...rmaldehyde_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- ...aldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- ...aldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- ...aldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat | 3 - data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat | 5 +- .../formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat | 2 +- data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat | 3 - data/abs/formamide_CC2_aug-cc-pVTZ.dat | 3 - data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat | 4 +- data/abs/formamide_CC3_aug-cc-pVDZ.dat | 4 +- data/abs/formamide_CC3_aug-cc-pVQZ.dat | 4 +- data/abs/formamide_CC3_aug-cc-pVTZ.dat | 12 +- data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat | 9 +- ...t => formamide_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat | 3 - data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat | 3 - data/abs/formamide_CCSDT_aug-cc-pVDZ.dat | 4 +- data/abs/formamide_CCSDT_aug-cc-pVTZ.dat | 5 +- data/abs/formamide_CCSD_aug-cc-pVTZ.dat | 3 - data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat | 3 - data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat | 4 +- data/abs/formamide_FCI_aug-cc-pVDZ.dat | 2 +- data/abs/formamide_FCI_aug-cc-pVTZ.dat | 14 - ...formamide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat | 1 - data/abs/formamide_TBE(Full)_CBS.dat | 4 +- data/abs/formamide_TBE_aug-cc-pVTZ.dat | 4 +- data/abs/formamide_exp.dat | 4 +- data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat | 4 +- .../formylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat | 11 + .../formylfluoride_EOM-MP2_aug-cc-pVTZ.dat | 2 +- ...lfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...ormylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/furan_ADC(2)_aug-cc-pVTZ.dat | 20 +- data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat | 20 +- data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat | 20 - data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat | 20 +- data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat | 20 +- data/abs/furan_CC2_aug-cc-pVTZ.dat | 20 +- data/abs/furan_CC2_aug-cc-pVTZ_addon.dat | 20 +- data/abs/furan_CC3_aug-cc-pVTZ.dat | 20 +- data/abs/furan_CC3_aug-cc-pVTZ_addon.dat | 20 +- data/abs/furan_CCSD(T)(a)_aug-cc-pVTZ.dat | 16 + data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat | 12 +- data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat | 11 +- data/abs/furan_CCSDT_aug-cc-pVTZ.dat | 15 - data/abs/furan_CCSD_aug-cc-pVTZ.dat | 20 +- data/abs/furan_CIS(D)_aug-cc-pVTZ.dat | 20 +- ... => furan_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat | 18 +- data/abs/furan_TBE_aug-cc-pVTZ.dat | 20 +- data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat | 16 +- data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat | 16 +- data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat | 18 - .../glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat | 16 +- data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat | 17 +- .../abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat | 11 + data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat | 2 +- .../abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/glyoxal_CC2_aug-cc-pVTZ.dat | 16 +- data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat | 16 +- data/abs/glyoxal_CC3_6-31+G(d)_double.dat | 2 +- data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat | 2 +- data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat | 2 +- data/abs/glyoxal_CC3_aug-cc-pVTZ.dat | 18 +- data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat | 17 +- data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat | 2 +- data/abs/glyoxal_CCSD(T)(a)_aug-cc-pVTZ.dat | 14 + data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat | 8 +- data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat | 10 +- .../glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat | 11 + data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat | 2 +- data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat | 2 +- data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat | 14 +- data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat | 2 +- data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat | 16 +- data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat | 16 +- data/abs/glyoxal_FCI_6-31+G(d)_double.dat | 2 +- data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat | 2 +- data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat | 19 - .../glyoxal_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../glyoxal_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- ...> glyoxal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat | 14 +- data/abs/glyoxal_TBE_aug-cc-pVTZ.dat | 18 +- ...dat => glyoxal_TBE_aug-cc-pVTZ_double.dat} | 6 +- data/abs/hccl_CC3_aug-cc-pVTZ.dat | 2 +- ...TZ.dat => hccl_CCSD(T)(a)_aug-cc-pVTZ.dat} | 6 +- data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 11 - data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 11 - ...t => hccl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/hccl_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/hcf_CC3_aug-cc-pVTZ.dat | 2 +- ...VTZ.dat => hcf_CCSD(T)(a)_aug-cc-pVTZ.dat} | 6 +- data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 11 - ...at => hcf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/hcf_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/hcp_CC3_aug-cc-pVTZ.dat | 8 +- ...VTZ.dat => hcp_CCSD(T)(a)_aug-cc-pVTZ.dat} | 9 +- data/abs/hcp_FCI_aug-cc-pVTZ.dat | 14 - data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 14 - data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 14 - data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 14 - ...at => hcp_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 14 - .../hexatriene_ADC(2)_aug-cc-pVTZ_double.dat | 11 + ...hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat | 11 + .../hexatriene_ADC(3)_aug-cc-pVTZ_double.dat | 11 + .../hexatriene_CASPT2_6-31+G(d)_double.dat | 2 +- .../hexatriene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../hexatriene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../hexatriene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- .../abs/hexatriene_CC2_aug-cc-pVTZ_double.dat | 11 + data/abs/hexatriene_CC3_6-31+G(d)_double.dat | 2 +- .../abs/hexatriene_CC3_aug-cc-pVDZ_double.dat | 2 +- .../abs/hexatriene_CC3_aug-cc-pVTZ_double.dat | 11 + .../abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ.dat | 14 + ...xatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat | 11 + ...hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat | 11 + .../hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat | 11 + .../abs/hexatriene_CCSDT_6-31+G(d)_double.dat | 2 +- .../hexatriene_CCSD_aug-cc-pVTZ_double.dat | 11 + .../hexatriene_CIS(D)_aug-cc-pVTZ_double.dat | 11 + .../hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat | 11 + .../hexatriene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- ...exatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- ...exatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- ...exatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../hexatriene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- ...exatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- ...exatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- ...exatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat | 11 + ...exatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...ene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat | 11 + ...ne_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat} | 6 +- .../hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat | 11 + .../abs/hexatriene_TBE_aug-cc-pVTZ_double.dat | 11 + data/abs/hpo_CC3_aug-cc-pVTZ.dat | 2 +- ...VTZ.dat => hpo_CCSD(T)(a)_aug-cc-pVTZ.dat} | 6 +- ...at => hpo_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/hpo_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/hps_CC3_aug-cc-pVTZ.dat | 2 +- ...VTZ.dat => hps_CCSD(T)(a)_aug-cc-pVTZ.dat} | 4 +- data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 11 - ...at => hps_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/hps_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/hsif_CC3_aug-cc-pVTZ.dat | 2 +- ...TZ.dat => hsif_CCSD(T)(a)_aug-cc-pVTZ.dat} | 6 +- data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 11 - data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 11 - ...t => hsif_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 11 - data/abs/hsif_TBE_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat | 2 +- ...ogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- ...hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- ...en_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat | 2 +- .../hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat | 2 +- ...ogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- .../abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat | 2 +- ...ydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat | 2 +- .../abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat | 2 +- ...ydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat | 2 +- ...rogen_chloride_CCSD(T)(a)_aug-cc-pVTZ.dat} | 6 +- ...hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat | 11 - .../hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_CCSD_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat | 2 +- ..._chloride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...n_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat | 2 +- ...drogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat | 2 +- .../hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat | 8 +- ...rogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat | 8 +- .../hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat | 8 +- ...gen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat | 8 +- .../hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat | 8 +- ...rogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat | 8 +- data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat | 8 +- ...hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat | 8 +- data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat | 8 +- ...hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat | 8 +- ...drogen_sulfide_CCSD(T)(a)_aug-cc-pVTZ.dat} | 10 +- .../hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- .../hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat | 4 +- .../hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat | 8 +- .../abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat | 8 +- .../hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat | 8 +- data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat | 14 - ...n_sulfide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...ydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +- data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat | 8 +- data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat | 14 +- .../imidazole_ADC(2)_aug-cc-pVTZ_addon.dat | 14 +- data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat | 17 - .../imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +- .../imidazole_ADC(3)_aug-cc-pVTZ_addon.dat | 14 +- data/abs/imidazole_CC2_aug-cc-pVTZ.dat | 16 +- data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat | 15 +- data/abs/imidazole_CC3_aug-cc-pVTZ.dat | 16 +- data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat | 15 +- ...dat => imidazole_CCSD(T)(a)_aug-cc-pVTZ.dat} | 16 +- data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat | 8 +- data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat | 8 +- data/abs/imidazole_CCSD_aug-cc-pVTZ.dat | 16 +- data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat | 15 +- ...imidazole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat | 16 +- data/abs/imidazole_TBE_aug-cc-pVTZ.dat | 16 +- data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat | 6 +- .../isobutene_ADC(2)_aug-cc-pVTZ_addon.dat | 6 +- .../isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 6 +- .../isobutene_ADC(3)_aug-cc-pVTZ_addon.dat | 6 +- data/abs/isobutene_CC2_aug-cc-pVTZ.dat | 6 +- data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat | 6 +- data/abs/isobutene_CC3_aug-cc-pVTZ.dat | 6 +- data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat | 6 +- ...t => isobutene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 11 +- data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat | 4 +- data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat | 12 - data/abs/isobutene_CCSD_aug-cc-pVTZ.dat | 6 +- data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat | 6 +- ...isobutene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat | 6 +- data/abs/isobutene_TBE_aug-cc-pVTZ.dat | 6 +- data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat | 3 +- data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat | 3 +- data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat | 5 +- .../abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 5 +- data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat | 3 +- data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat | 3 +- data/abs/ketene_CC2_aug-cc-pVTZ.dat | 3 +- data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat | 3 +- data/abs/ketene_CC3_aug-cc-pVTZ.dat | 15 +- data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat | 15 +- data/abs/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat | 14 + data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat | 1 + data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat | 1 + data/abs/ketene_CCSDT_aug-cc-pVTZ.dat | 3 +- data/abs/ketene_CCSD_aug-cc-pVTZ.dat | 3 +- data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat | 3 +- data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat | 1 + data/abs/ketene_FCI_aug-cc-pVTZ.dat | 17 - data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat | 1 + ...=> ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 3 +- .../ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 1 + data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat | 1 + data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- data/abs/ketene_TBE_aug-cc-pVTZ.dat | 5 +- ...t => maleimide_CCSD(T)(a)_aug-cc-pVTZ.dat} | 15 +- ...maleimide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat | 4 +- .../methanimine_ADC(2)_aug-cc-pVTZ_addon.dat | 4 +- data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat | 4 +- ...methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 4 +- data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat | 4 +- .../methanimine_ADC(3)_aug-cc-pVTZ_addon.dat | 4 +- data/abs/methanimine_CC2_aug-cc-pVTZ.dat | 4 +- .../abs/methanimine_CC2_aug-cc-pVTZ_addon.dat | 4 +- data/abs/methanimine_CC3_aug-cc-pVTZ.dat | 4 +- .../abs/methanimine_CC3_aug-cc-pVTZ_addon.dat | 4 +- ...=> methanimine_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat | 12 - data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat | 4 +- data/abs/methanimine_CCSD_aug-cc-pVTZ.dat | 4 +- data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat | 4 +- data/abs/methanimine_FCI_aug-cc-pVTZ.dat | 12 - ...thanimine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../methanimine_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +- data/abs/methanimine_TBE_aug-cc-pVTZ.dat | 4 +- ...thylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat | 12 +- ...ecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat | 11 +- ...yclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 11 +- ...ecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat | 11 +- .../methylenecyclopropene_CC2_aug-cc-pVTZ.dat | 12 +- ...lenecyclopropene_CC2_aug-cc-pVTZ_addon.dat | 11 +- .../methylenecyclopropene_CC3_aug-cc-pVTZ.dat | 12 +- ...lenecyclopropene_CC3_aug-cc-pVTZ_addon.dat | 11 +- ...necyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 15 +- ...ylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat | 8 +- ...hylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat | 8 +- ...ethylenecyclopropene_CCSDT_aug-cc-pVTZ.dat | 9 +- ...methylenecyclopropene_CCSD_aug-cc-pVTZ.dat | 12 +- ...thylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat | 12 +- ...lopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...enecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat | 12 +- .../methylenecyclopropene_TBE_aug-cc-pVTZ.dat | 12 +- data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 2 +- .../naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat | 22 + ...phthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/naphthalene_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/nh2_U-CC3_aug-cc-pVTZ.dat | 11 - .../abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- ...itrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- .../nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat | 4 +- ...rosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat | 4 +- .../abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 4 +- ...itrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat | 3 +- ...trosomethane_ADC(3)_aug-cc-pVTZ_double.dat | 11 + ...nitrosomethane_CASPT2_6-31+G(d)_double.dat | 2 +- ...trosomethane_CASPT2_aug-cc-pVDZ_double.dat | 2 +- ...trosomethane_CASPT2_aug-cc-pVQZ_double.dat | 2 +- ...trosomethane_CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat | 4 +- .../nitrosomethane_CC2_aug-cc-pVTZ_addon.dat | 4 +- .../nitrosomethane_CC3_6-31+G(d)_double.dat | 2 +- .../nitrosomethane_CC3_aug-cc-pVDZ_double.dat | 2 +- .../nitrosomethane_CC3_aug-cc-pVQZ_double.dat | 2 +- data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat | 10 +- .../nitrosomethane_CC3_aug-cc-pVTZ_addon.dat | 9 +- .../nitrosomethane_CC3_aug-cc-pVTZ_double.dat | 2 +- .../nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat | 12 + .../nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 4 +- ...rosomethane_CCSDT-3_aug-cc-pVTZ_double.dat | 11 + .../nitrosomethane_CCSDT_6-31+G(d)_double.dat | 2 +- ...itrosomethane_CCSDT_aug-cc-pVDZ_double.dat | 2 +- data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 8 +- ...itrosomethane_CCSDT_aug-cc-pVTZ_double.dat | 2 +- data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_FCI_6-31+G(d)_double.dat | 2 +- .../nitrosomethane_FCI_aug-cc-pVDZ_double.dat | 2 +- data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat | 15 - ...rosomethane_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- ...somethane_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- ...somethane_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- ...somethane_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- ...rosomethane_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- ...somethane_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- ...somethane_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- ...somethane_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- ...somethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat | 4 +- ...nitrosomethane_TBE_aug-cc-pVTZ_double.dat} | 4 +- .../nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat | 11 + data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat | 2 +- .../nitroxyl_CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../nitroxyl_CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../nitroxyl_CASPT2_aug-cc-pVTZ_double.dat | 2 +- data/abs/nitroxyl_CC3_6-31+G(d)_double.dat | 2 +- data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat | 2 +- data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat | 2 +- data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat | 2 +- ...at => nitroxyl_CCSD(T)(a)_aug-cc-pVTZ.dat} | 7 +- .../nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat | 11 + .../abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat | 2 +- data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat | 2 +- .../nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat | 2 +- .../abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat | 2 +- .../abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat | 2 +- ...VTZ.dat => nitroxyl_CCSDT_aug-cc-pVTZ.dat} | 19 +- .../abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat | 2 +- data/abs/nitroxyl_FCI_6-31+G(d)_double.dat | 2 +- data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat | 2 +- data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat | 2 +- .../nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- ... nitroxyl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...at => nitroxyl_TBE_aug-cc-pVTZ_double.dat} | 4 +- data/abs/no_TBE_aug-cc-pVTZ.dat | 12 - data/abs/octatetraene_CC3_aug-cc-pVTZ.dat | 2 +- .../octatetraene_CCSD(T)(a)_aug-cc-pVTZ.dat | 12 + ...atetraene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../octatetraene_STEOM-CCSD_aug-cc-pVTZ.dat | 12 + data/abs/octatetraene_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/ph2_U-CC3_aug-cc-pVTZ.dat | 11 - data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat | 8 +- .../abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat | 8 +- data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat | 14 - .../propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat | 8 +- .../abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat | 8 +- data/abs/propynal_CC2_aug-cc-pVTZ.dat | 8 +- data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat | 8 +- data/abs/propynal_CC3_aug-cc-pVTZ.dat | 8 +- data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat | 8 +- data/abs/propynal_CCSD(T)(a)_aug-cc-pVTZ.dat | 12 + data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat | 4 +- data/abs/propynal_CCSDT_aug-cc-pVTZ.dat | 12 - data/abs/propynal_CCSD_aug-cc-pVTZ.dat | 8 +- data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat | 8 +- ... propynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +- data/abs/propynal_TBE_aug-cc-pVTZ.dat | 8 +- data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat | 24 +- .../abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat | 24 +- .../pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 24 +- .../abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat | 24 +- data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat | 4 +- .../pyrazine_CASPT2_aug-cc-pVDZ_double.dat | 4 +- .../pyrazine_CASPT2_aug-cc-pVQZ_double.dat | 4 +- .../pyrazine_CASPT2_aug-cc-pVTZ_double.dat | 4 +- data/abs/pyrazine_CC2_aug-cc-pVTZ.dat | 33 +- data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat | 32 +- data/abs/pyrazine_CC3_6-31+G(d)_double.dat | 4 +- data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat | 4 +- data/abs/pyrazine_CC3_aug-cc-pVTZ.dat | 34 +- data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat | 33 +- data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat | 4 +- ...at => pyrazine_CCSD(T)(a)_aug-cc-pVTZ.dat} | 29 +- data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat | 22 +- data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat | 22 +- data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat | 18 - data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat | 34 +- data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat | 34 +- .../pyrazine_PC-NEVPT2_6-31+G(d)_double.dat | 4 +- .../pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat | 4 +- .../pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat | 4 +- .../pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat | 4 +- .../pyrazine_SC-NEVPT2_6-31+G(d)_double.dat | 4 +- .../pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat | 4 +- .../pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat | 4 +- .../pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat | 4 +- ... pyrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat | 26 +- data/abs/pyrazine_TBE_CBS_double.dat | 4 +- data/abs/pyrazine_TBE_aug-cc-pVTZ.dat | 34 +- data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat | 12 + data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat | 22 +- .../pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat | 21 +- .../pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 19 +- .../pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat | 19 +- data/abs/pyridazine_CC2_aug-cc-pVTZ.dat | 22 +- data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat | 21 +- data/abs/pyridazine_CC3_aug-cc-pVTZ.dat | 22 +- data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat | 21 +- ... => pyridazine_CCSD(T)(a)_aug-cc-pVTZ.dat} | 22 +- data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat | 14 +- data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat | 14 +- data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat | 22 +- data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat | 20 +- ...yridazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat | 18 +- data/abs/pyridazine_TBE_aug-cc-pVTZ.dat | 22 +- data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat | 30 +- .../abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat | 29 +- data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat | 24 - .../pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 28 +- .../abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat | 28 +- data/abs/pyridine_CC2_aug-cc-pVTZ.dat | 30 +- data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat | 29 +- data/abs/pyridine_CC3_aug-cc-pVTZ.dat | 30 +- data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat | 29 +- data/abs/pyridine_CCSD(T)(a)_aug-cc-pVTZ.dat | 19 + data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat | 18 +- data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat | 17 +- data/abs/pyridine_CCSD_aug-cc-pVTZ.dat | 30 +- data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat | 30 +- ... pyridine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat | 24 +- data/abs/pyridine_TBE_aug-cc-pVTZ.dat | 30 +- data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat | 22 +- .../pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat | 21 +- .../pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 21 +- .../pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat | 21 +- data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat | 22 +- data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat | 21 +- data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat | 22 +- data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat | 21 +- ... => pyrimidine_CCSD(T)(a)_aug-cc-pVTZ.dat} | 23 +- data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat | 14 +- data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat | 14 +- data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat | 22 +- data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat | 22 +- ...yrimidine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat | 20 +- data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat | 22 +- data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat | 20 +- data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat | 20 +- data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat | 20 - .../pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat | 20 +- data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat | 20 +- data/abs/pyrrole_CC2_aug-cc-pVTZ.dat | 20 +- data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat | 20 +- data/abs/pyrrole_CC3_aug-cc-pVTZ.dat | 20 +- data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat | 20 +- data/abs/pyrrole_CCSD(T)(a)_aug-cc-pVTZ.dat | 16 + data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat | 12 +- data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat | 12 +- data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat | 14 - data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat | 20 +- data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat | 20 +- ...> pyrrole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat | 16 +- data/abs/pyrrole_TBE_aug-cc-pVTZ.dat | 20 +- data/abs/sicl2_CC3_aug-cc-pVTZ.dat | 4 +- ...Z.dat => sicl2_CCSD(T)(a)_aug-cc-pVTZ.dat} | 7 +- data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat | 2 +- data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 12 - .../abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 12 - .../abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 12 - ... => sicl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 12 - data/abs/sicl2_TBE_aug-cc-pVTZ.dat | 2 +- data/abs/silylidene_CC3_aug-cc-pVTZ.dat | 4 +- ... => silylidene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- ...ilylidene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...ilylidene_SOS-ADC(2)_[QM]_aug-cc-pVTZ.dat} | 0 data/abs/silylidene_TBE_aug-cc-pVTZ.dat | 2 +- ...reptocyanine-c1_CC2_aug-cc-pVTZ_addon.dat} | 4 +- .../abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat | 4 +- ...treptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat | 4 +- ...eptocyanine-c1_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- .../abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat | 12 - ...yanine-c1_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...reptocyanine-c3_CCSD(T)(a)_aug-cc-pVTZ.dat | 11 + ...yanine-c3_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...reptocyanine-c5_CCSD(T)(a)_aug-cc-pVTZ.dat | 11 + ...yanine-c5_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat | 32 +- .../tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat | 31 +- data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat | 25 - .../tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 31 +- .../tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat | 34 +- .../tetrazine_ADC(3)_aug-cc-pVTZ_double.dat | 13 + .../abs/tetrazine_CASPT2_6-31+G(d)_double.dat | 6 +- .../tetrazine_CASPT2_aug-cc-pVDZ_double.dat | 6 +- .../tetrazine_CASPT2_aug-cc-pVQZ_double.dat | 6 +- .../tetrazine_CASPT2_aug-cc-pVTZ_double.dat | 6 +- data/abs/tetrazine_CC2_aug-cc-pVTZ.dat | 32 +- data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat | 31 +- data/abs/tetrazine_CC3_6-31+G(d)_double.dat | 6 +- data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat | 6 +- data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat | 6 +- data/abs/tetrazine_CC3_aug-cc-pVTZ.dat | 38 +- data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat | 34 +- data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat | 6 +- data/abs/tetrazine_CCSD(T)(a)_aug-cc-pVTZ.dat | 18 + data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat | 16 +- data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat | 17 +- .../tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat | 11 + data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat | 2 +- .../tetrazine_CCSDT_aug-cc-pVDZ_double.dat | 2 +- data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat | 17 - data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat | 32 +- data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat | 32 +- .../tetrazine_PC-NEVPT2_6-31+G(d)_double.dat | 6 +- ...tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat | 6 +- ...tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat | 6 +- ...tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat | 6 +- .../tetrazine_SC-NEVPT2_6-31+G(d)_double.dat | 6 +- ...tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat | 6 +- ...tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat | 6 +- ...tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat | 6 +- ...tetrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat | 28 +- data/abs/tetrazine_TBE_aug-cc-pVTZ.dat | 38 +- data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat | 13 + data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat | 14 +- .../thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat | 14 +- ...thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +- .../thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat | 14 +- data/abs/thioacetone_CC2_aug-cc-pVTZ.dat | 14 +- .../abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat | 14 +- data/abs/thioacetone_CC3_aug-cc-pVTZ.dat | 14 +- .../abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat | 14 +- ...=> thioacetone_CCSD(T)(a)_aug-cc-pVTZ.dat} | 18 +- data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat | 10 +- data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat | 10 +- data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat | 8 +- data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat | 14 +- data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat | 14 +- ...ioacetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat | 12 +- data/abs/thioacetone_TBE_aug-cc-pVTZ.dat | 14 +- ...> thioacrolein_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- ...oacrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 4 +- ...oformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat | 4 +- .../thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat | 6 +- ...ormaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat | 6 +- .../thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat | 4 +- ...oformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat | 4 +- data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat | 4 +- ...thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat | 4 +- data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat | 12 +- ...thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat | 12 +- ...hioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat | 13 + .../thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 16 - .../thioformaldehyde_CCSDT_aug-cc-pVTZ.dat | 4 +- .../abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat | 4 +- .../thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 4 +- data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat | 16 - ...maldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- ...hioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +- data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat | 4 +- data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat | 24 +- .../thiophene_ADC(2)_aug-cc-pVTZ_addon.dat | 23 +- data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat | 21 - .../thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 23 +- .../thiophene_ADC(3)_aug-cc-pVTZ_addon.dat | 23 +- data/abs/thiophene_CC2_aug-cc-pVTZ.dat | 23 +- data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat | 22 +- data/abs/thiophene_CC3_aug-cc-pVTZ.dat | 24 +- data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat | 23 +- data/abs/thiophene_CCSD(T)(a)_aug-cc-pVTZ.dat | 18 + data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat | 16 +- data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat | 16 +- data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat | 17 - data/abs/thiophene_CCSD_aug-cc-pVTZ.dat | 24 +- data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat | 24 +- ...thiophene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat | 18 +- data/abs/thiophene_TBE_aug-cc-pVTZ.dat | 24 +- data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat | 4 +- .../thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat | 4 +- .../abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat | 12 - ...hiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat | 4 +- .../thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat | 4 +- data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat | 4 +- .../thiopropynal_CC2_aug-cc-pVTZ_addon.dat | 4 +- data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat | 4 +- .../thiopropynal_CC3_aug-cc-pVTZ_addon.dat | 4 +- .../thiopropynal_CCSD(T)(a)_aug-cc-pVTZ.dat | 11 + .../abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat | 2 +- data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat | 11 - data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat | 4 +- data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat | 4 +- ...opropynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +- data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat | 4 +- data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat | 26 +- .../abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat | 26 +- data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat | 23 - .../triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 26 +- .../abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat | 26 +- data/abs/triazine_CC2_aug-cc-pVTZ.dat | 28 +- data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat | 28 +- data/abs/triazine_CC3_aug-cc-pVTZ.dat | 28 +- data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat | 28 +- data/abs/triazine_CCSD(T)(a)_aug-cc-pVTZ.dat | 18 + data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat | 16 +- data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat | 14 +- data/abs/triazine_CCSDT_aug-cc-pVTZ.dat | 18 - data/abs/triazine_CCSD_aug-cc-pVTZ.dat | 28 +- data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat | 26 +- ... triazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat | 20 +- data/abs/triazine_TBE_aug-cc-pVTZ.dat | 28 +- data/abs/water_ADC(2)_aug-cc-pVTZ.dat | 12 +- data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat | 12 +- data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat | 12 +- data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat | 12 +- data/abs/water_ADC(3)_aug-cc-pVTZ.dat | 12 +- data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat | 12 +- data/abs/water_CC2_aug-cc-pVTZ.dat | 12 +- data/abs/water_CC2_aug-cc-pVTZ_addon.dat | 12 +- data/abs/water_CC3_aug-cc-pVTZ.dat | 12 +- data/abs/water_CC3_aug-cc-pVTZ_addon.dat | 12 +- ...Z.dat => water_CCSD(T)(a)_aug-cc-pVTZ.dat} | 15 +- data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat | 6 +- data/abs/water_CCSDT-3_aug-cc-pVTZ.dat | 6 +- data/abs/water_CCSDTQ_aug-cc-pVTZ.dat | 16 - data/abs/water_CCSDT_aug-cc-pVTZ.dat | 12 +- data/abs/water_CCSD_aug-cc-pVTZ.dat | 12 +- data/abs/water_CIS(D)_aug-cc-pVTZ.dat | 12 +- data/abs/water_FCI_aug-cc-pVTZ.dat | 16 - ... => water_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat | 12 +- data/abs/water_TBE_aug-cc-pVTZ.dat | 12 +- data/database.json | 6131 ++++++++--------- .../acetylene_ADC(2)_aug-cc-pVTZ_addon.dat | 4 +- data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 4 +- .../acetylene_ADC(3)_aug-cc-pVTZ_addon.dat | 4 +- data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat | 4 +- data/fluo/acetylene_CC3_aug-cc-pVTZ.dat | 4 +- data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat | 4 +- ...t => acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat | 4 +- data/fluo/acetylene_FCI_aug-cc-pVTZ.dat | 12 - data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat | 4 +- ...acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 6 +- .../acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 4 +- data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat | 4 +- .../cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- ...yanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- ...noacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 2 +- ...yanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat | 2 +- data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat | 2 +- ...cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 4 +- .../cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat | 11 - .../cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- ...oacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat | 11 + ...oacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- .../cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat | 2 +- .../cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat | 2 +- data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat | 2 +- .../cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat | 2 +- ... cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat | 2 +- .../diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- ...iazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat | 2 +- .../diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- .../diazomethane_CC2_aug-cc-pVTZ_addon.dat | 2 +- data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat | 2 +- .../diazomethane_CC3_aug-cc-pVTZ_addon.dat | 2 +- ...> diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat} | 4 +- .../fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat | 2 +- data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat | 11 - .../fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat | 2 +- ...iazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 8 +- ...azomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat | 2 +- data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat | 2 +- data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_CC3_aug-cc-pVTZ_addon.dat | 2 +- ... => formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat} | 6 +- data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 11 - .../fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat | 2 +- data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat | 11 - .../fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat | 2 +- ...maldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 4 +- ...rmaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat | 2 +- data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 2 +- data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- data/fluo/ketene_CC2_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat | 2 +- data/fluo/ketene_CC3_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat | 2 +- ....dat => ketene_CCSD(T)(a)_aug-cc-pVTZ.dat} | 4 +- data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_FCI_aug-cc-pVTZ.dat | 11 - data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat | 11 + .../ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- data/fluo/ketene_TBE_aug-cc-pVTZ.dat | 2 +- data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CC3_aug-cc-pVTZ_addon.dat | 2 +- ...> nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat | 11 - ...somethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat | 2 +- .../fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- ...thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat | 2 +- ...ioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat} | 8 +- .../fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat | 11 - ...maldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} | 2 +- .../fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat | 2 +- dataset/index.html | 16 +- index.html | 4 +- index.xml | 2 +- references/index.html | 16 +- subsets/index.html | 4 +- tags/index.html | 4 +- view/index.html | 4 +- 1409 files changed, 8720 insertions(+), 9215 deletions(-) rename data/abs/{hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat => acetaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat} (79%) delete mode 100644 data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat rename data/abs/{acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => acetaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (94%) create mode 100644 data/abs/acetone_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => acetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (97%) rename data/abs/{acetylene_CCSDTQ_aug-cc-pVTZ.dat => acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat} (61%) delete mode 100644 data/abs/acetylene_FCI_aug-cc-pVTZ.dat rename data/abs/{acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) create mode 100644 data/abs/acrolein_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => acrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (97%) rename data/abs/{nh2_TBE_aug-cc-pVTZ.dat => acrolein_TBE_aug-cc-pVTZ_double.dat} (75%) rename data/abs/{ammonia_CCSDTQ_aug-cc-pVTZ.dat => ammonia_CCSD(T)(a)_aug-cc-pVTZ.dat} (61%) delete mode 100644 data/abs/ammonia_FCI_aug-cc-pVTZ.dat rename data/abs/{ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => ammonia_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) create mode 100644 data/abs/aza-naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => aza-naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (98%) rename data/abs/{benzene_ADC(2.5)_aug-cc-pVTZ.dat => benzene_CCSD(T)(a)_aug-cc-pVTZ.dat} (52%) delete mode 100644 data/abs/benzene_CCSDT_aug-cc-pVTZ.dat rename data/abs/{benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => benzene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (97%) rename data/abs/{cn_TBE_aug-cc-pVTZ.dat => benzene_TBE_aug-cc-pVTZ_double.dat} (60%) create mode 100644 data/abs/benzoquinone_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => benzoquinone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (98%) rename data/abs/{beryllium_FCI_aug-cc-pVTZ_double.dat => beryllium_TBE_aug-cc-pVTZ_double.dat} (77%) delete mode 100644 data/abs/bh2_U-CC3_aug-cc-pVTZ.dat create mode 100644 data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat rename data/abs/{butadiene_ADC(2.5)_aug-cc-pVTZ.dat => butadiene_CCSD(T)(a)_aug-cc-pVTZ.dat} (52%) create mode 100644 data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat create mode 100644 data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat rename data/abs/{butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (97%) create mode 100644 data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat rename data/abs/{cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat} (72%) create mode 100644 data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat rename data/abs/{bh2_TBE_aug-cc-pVTZ.dat => butadiene_TBE_aug-cc-pVTZ_double.dat} (72%) rename data/abs/{carbon_dimer_FCI_aug-cc-pVTZ_double.dat => carbon_dimer_TBE_aug-cc-pVTZ_double.dat} (66%) rename data/abs/{carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat => carbon_monoxide_CCSD(T)(a)_aug-cc-pVTZ.dat} (50%) delete mode 100644 data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat rename data/abs/{carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => carbon_monoxide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (97%) rename data/abs/{carbon_trimer_FCI_aug-cc-pVTZ_double.dat => carbon_trimer_TBE_aug-cc-pVTZ_double.dat} (66%) rename data/abs/{carbonylfluoride_FCI_aug-cc-pVTZ.dat => carbonylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat} (77%) rename data/abs/{carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => carbonylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (94%) rename data/abs/{cf2_FCI_aug-cc-pVTZ.dat => ccl2_CCSD(T)(a)_aug-cc-pVTZ.dat} (66%) delete mode 100644 data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat delete mode 100644 data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename data/abs/{ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => ccl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) create mode 100644 data/abs/cclf_CCSD(T)(a)_aug-cc-pVTZ.dat delete mode 100644 data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat delete mode 100644 data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat rename data/abs/{cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (93%) delete mode 100644 data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat rename data/abs/{ccl2_FCI_aug-cc-pVTZ.dat => cf2_CCSD(T)(a)_aug-cc-pVTZ.dat} (71%) delete mode 100644 data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat 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data/abs/{allyl_TBE_aug-cc-pVTZ.dat => cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat} (60%) rename data/abs/{cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (95%) delete mode 100644 data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 data/abs/cyclopentadiene_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => cyclopentadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (97%) create mode 100644 data/abs/cyclopentadienethione_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => cyclopentadienethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) create mode 100644 data/abs/cyclopentadienone_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => cyclopentadienone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) rename data/abs/{cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat => cyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat} (66%) delete mode 100644 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diacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (74%) rename data/abs/{ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat => diazirine_CCSD(T)(a)_aug-cc-pVTZ.dat} (58%) create mode 100644 data/abs/diazirine_CCSDT_aug-cc-pVTZ.dat rename data/abs/{diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => diazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (89%) create mode 100644 data/abs/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat delete mode 100644 data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat delete mode 100644 data/abs/diazomethane_FCI_aug-cc-pVTZ.dat rename data/abs/{diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (97%) rename data/abs/{difluorodiazirine_CCSDT_aug-cc-pVTZ.dat => difluorodiazirine_CCSD(T)(a)_aug-cc-pVTZ.dat} (75%) rename data/abs/{difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => difluorodiazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) create mode 100644 data/abs/dinitrogen_CCSD(T)(a)_aug-cc-pVTZ.dat delete mode 100644 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isobutene_CCSD(T)(a)_aug-cc-pVTZ.dat} (65%) delete mode 100644 data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat rename data/abs/{isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => isobutene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (95%) create mode 100644 data/abs/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat delete mode 100644 data/abs/ketene_FCI_aug-cc-pVTZ.dat rename data/abs/{ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (89%) rename data/abs/{ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat => maleimide_CCSD(T)(a)_aug-cc-pVTZ.dat} (50%) rename data/abs/{maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => maleimide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (97%) rename data/abs/{hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat => methanimine_CCSD(T)(a)_aug-cc-pVTZ.dat} (79%) delete mode 100644 data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat delete mode 100644 data/abs/methanimine_FCI_aug-cc-pVTZ.dat rename data/abs/{methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => methanimine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (94%) rename data/abs/{methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat => methylenecyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat} (57%) rename data/abs/{methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => methylenecyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) create mode 100644 data/abs/naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (98%) delete mode 100644 data/abs/nh2_U-CC3_aug-cc-pVTZ.dat create mode 100644 data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat create mode 100644 data/abs/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat create mode 100644 data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat delete mode 100644 data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat rename data/abs/{nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) rename data/abs/{nitrosomethane_FCI_aug-cc-pVTZ_double.dat => nitrosomethane_TBE_aug-cc-pVTZ_double.dat} (78%) create mode 100644 data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat rename data/abs/{hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => nitroxyl_CCSD(T)(a)_aug-cc-pVTZ.dat} (74%) create mode 100644 data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat rename data/abs/{acrolein_ADC(2.5)_aug-cc-pVTZ.dat => nitroxyl_CCSDT_aug-cc-pVTZ.dat} (61%) rename data/abs/{nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => nitroxyl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) rename data/abs/{nitroxyl_FCI_aug-cc-pVTZ_double.dat => nitroxyl_TBE_aug-cc-pVTZ_double.dat} (78%) delete mode 100644 data/abs/no_TBE_aug-cc-pVTZ.dat create mode 100644 data/abs/octatetraene_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => octatetraene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (96%) create mode 100644 data/abs/octatetraene_STEOM-CCSD_aug-cc-pVTZ.dat delete mode 100644 data/abs/ph2_U-CC3_aug-cc-pVTZ.dat delete mode 100644 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streptocyanine-c3_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (94%) create mode 100644 data/abs/streptocyanine-c5_CCSD(T)(a)_aug-cc-pVTZ.dat rename data/abs/{streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => streptocyanine-c5_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (94%) delete mode 100644 data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat create mode 100644 data/abs/tetrazine_CCSD(T)(a)_aug-cc-pVTZ.dat create mode 100644 data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat delete mode 100644 data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat rename data/abs/{tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => tetrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (98%) create mode 100644 data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat rename data/abs/{thioacetone_ADC(2.5)_aug-cc-pVTZ.dat => thioacetone_CCSD(T)(a)_aug-cc-pVTZ.dat} (56%) rename data/abs/{thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => thioacetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (97%) rename 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data/fluo/{thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat => thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat} (93%) diff --git a/404.html b/404.html index f7b16925..7557d17d 100644 --- a/404.html +++ b/404.html @@ -40,7 +40,7 @@ - + @@ -215,7 +215,7 @@ MathJax.Hub.Config({

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diff --git a/categories/index.html b/categories/index.html index abe54cb5..b377e8c9 100644 --- a/categories/index.html +++ b/categories/index.html @@ -41,7 +41,7 @@ - + @@ -288,7 +288,7 @@ MathJax.Hub.Config({

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diff --git a/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat index e08cd8e8..4efd4443 100644 --- a/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat index 038d3826..9823bdb7 100644 --- a/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat index a1b73cfd..27f3c772 100644 --- a/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat index 529e001d..3dd9c8a4 100644 --- a/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 97.9 _ false diff --git a/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat index 458353b2..772d3a80 100644 --- a/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 97.9 _ false diff --git a/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 79% rename from data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat rename to data/abs/acetaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat index e71c286b..c0a5b27a 100644 --- a/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{HPO} +# Molecule : Acetaldehyde # Comment : # code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 8706dea5..dc6993a3 100644 --- a/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 76864486..eb97edb2 100644 --- a/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat index 61919b69..1f6bebdd 100644 --- a/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false diff --git a/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat index 34ae9b74..9a3f8567 100644 --- a/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat index de63a596..68b3df99 100644 --- a/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index b4342c5e..00000000 --- a/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false diff --git a/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/acetaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 37f254bb..a0752857 100644 --- a/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 669c7a8f..0266b5f5 100644 --- a/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat index dd9e5b48..9739b234 100644 --- a/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat +++ b/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false diff --git a/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat b/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat index 9891e235..28e58d9a 100644 --- a/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat index cf0113d0..81265340 100644 --- a/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat index 35dca4f1..e8701af6 100644 --- a/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat index a4587ef1..5a7e0468 100644 --- a/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.90 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.92 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 8.01 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false diff --git a/data/abs/acetone_CC2_aug-cc-pVTZ.dat b/data/abs/acetone_CC2_aug-cc-pVTZ.dat index 736d66da..abb9e641 100644 --- a/data/abs/acetone_CC2_aug-cc-pVTZ.dat +++ b/data/abs/acetone_CC2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat b/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat index b340d0f4..0d696e8b 100644 --- a/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/acetone_CC3_aug-cc-pVTZ.dat b/data/abs/acetone_CC3_aug-cc-pVTZ.dat index 555c9f85..84305653 100644 --- a/data/abs/acetone_CC3_aug-cc-pVTZ.dat +++ b/data/abs/acetone_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.48 91.1 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.43 90.5 0.000 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.45 90.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.48 90.6 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.59 91.2 0.029 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 97.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 98.7 _ false diff --git a/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat b/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat index 2326fda2..8de2b7c7 100644 --- a/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.48 91.1 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.43 90.5 0.000 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.45 90.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.48 90.6 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.59 91.2 0.029 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 97.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 98.7 _ false diff --git a/data/abs/acetone_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/acetone_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32893a0d --- /dev/null +++ b/data/abs/acetone_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.61 _ _ false diff --git a/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat index 2137ff86..67a94be3 100644 --- a/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.61 _ _ false diff --git a/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat index a3c5eb7c..037da593 100644 --- a/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.65 _ _ false diff --git a/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat b/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat index d5d72ee2..2514d6ce 100644 --- a/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.43 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.58 _ _ false diff --git a/data/abs/acetone_CCSD_aug-cc-pVTZ.dat b/data/abs/acetone_CCSD_aug-cc-pVTZ.dat index 5f632005..2f5423b8 100644 --- a/data/abs/acetone_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.70 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.63 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.70 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat b/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat index 6f1e2252..18353a72 100644 --- a/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/acetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/acetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 44ee589e..e280a79c 100644 --- a/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/acetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetone # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat index 209ef743..aab22ccf 100644 --- a/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/data/abs/acetone_TBE_aug-cc-pVTZ.dat b/data/abs/acetone_TBE_aug-cc-pVTZ.dat index 48beda9c..5251ef7c 100644 --- a/data/abs/acetone_TBE_aug-cc-pVTZ.dat +++ b/data/abs/acetone_TBE_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 91.1 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 90.5 0.000 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 97.8 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 98.7 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.47 91.1 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.46 90.5 0.000 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.47 90.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.51 90.6 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.62 91.2 0.029 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.13 97.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 98.7 _ false diff --git a/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat index 6ef9ce32..74a4fb22 100644 --- a/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false diff --git a/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat index fcb4f3f8..9d5650ae 100644 --- a/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -11,5 +11,5 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false diff --git a/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/data/abs/acetylene_CC3_aug-cc-pVTZ.dat index bab1c1fb..f0871990 100644 --- a/data/abs/acetylene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/acetylene_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 96.5 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 93.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 99.2 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 98.8 _ false diff --git a/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat index 6f2c72e8..f0573d20 100644 --- a/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 96.5 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 93.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 99.2 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 98.8 _ false diff --git a/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 61% rename from data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat rename to data/abs/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat index 09c93dfb..2f156e5a 100644 --- a/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/data/abs/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,15 +1,12 @@ # Molecule : Acetylene # Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat index a7139d5e..3ab545de 100644 --- a/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -12,4 +12,3 @@ 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/acetylene_FCI_aug-cc-pVTZ.dat b/data/abs/acetylene_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 2037fa07..00000000 --- a/data/abs/acetylene_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 5b340d91..71cb3183 100644 --- a/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat index ed6d3c8c..3e6bfb1f 100644 --- a/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.35 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ true diff --git a/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat index 8c501335..286f9376 100644 --- a/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,9 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.35 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ true diff --git a/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat index 8bc4289d..4d01ca0d 100644 --- a/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,9 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.72 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.39 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.71 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.57 _ _ true diff --git a/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat index 364301ce..5e9ba891 100644 --- a/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,9 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.57 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.82 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.57 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true diff --git a/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat b/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat index 61cf081a..f8687913 100644 --- a/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.93 _ _ false diff --git a/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat index 99efbecf..bb23734a 100644 --- a/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.93 _ _ false diff --git a/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat index 24f0a8b4..abfb4859 100644 --- a/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.84 _ _ false diff --git a/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat index c8d8eeb0..4f2701b1 100644 --- a/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.85 _ _ false diff --git a/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/data/abs/acrolein_CC2_aug-cc-pVTZ.dat index dac969a6..e28d2159 100644 --- a/data/abs/acrolein_CC2_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.68 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ true diff --git a/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat index 52c40456..60203daa 100644 --- a/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat @@ -8,9 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.68 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ true diff --git a/data/abs/acrolein_CC3_6-31+G(d)_double.dat b/data/abs/acrolein_CC3_6-31+G(d)_double.dat index fb58b30f..d147cb93 100644 --- a/data/abs/acrolein_CC3_6-31+G(d)_double.dat +++ b/data/abs/acrolein_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.21 73 _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.21 73 _ false diff --git a/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat b/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat index 1cd9d7e5..d11e3e45 100644 --- a/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.11 75 _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.11 75 _ false diff --git a/data/abs/acrolein_CC3_aug-cc-pVTZ.dat b/data/abs/acrolein_CC3_aug-cc-pVTZ.dat index a5a65c13..adcbb22f 100644 --- a/data/abs/acrolein_CC3_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.74 87.6 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 91.2 0.344 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.75 79.4 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.07 89.4 0.109 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.46 97.0 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 98.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 98.4 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.61 92.7 _ true diff --git a/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat index 1ad9cb65..11ae050f 100644 --- a/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat @@ -8,9 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.74 87.6 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 91.2 0.344 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.75 79.4 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.07 89.4 0.109 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.46 97.0 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 98.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 98.4 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.61 92.7 _ true diff --git a/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat index 949c41ec..4f5c2131 100644 --- a/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 75 _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.08 75.0 _ false diff --git a/data/abs/acrolein_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/acrolein_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c0741f1 --- /dev/null +++ b/data/abs/acrolein_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.08 _ _ false diff --git a/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat index 95ef30af..83f98edf 100644 --- a/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.94 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.12 _ _ false diff --git a/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat index 142a09d2..da45c57a 100644 --- a/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.89 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.15 _ _ false diff --git a/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat b/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat index 9c226dfe..8ce24653 100644 --- a/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false diff --git a/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat index 4b500f84..9ac16e96 100644 --- a/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ true diff --git a/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat index 62bb1bf3..f3d0bfe1 100644 --- a/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.76 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/data/abs/acrolein_FCI_6-31+G(d)_double.dat b/data/abs/acrolein_FCI_6-31+G(d)_double.dat index ce1087ea..2a8329e5 100644 --- a/data/abs/acrolein_FCI_6-31+G(d)_double.dat +++ b/data/abs/acrolein_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.00 _ _ false diff --git a/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat b/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat index cdac6493..4394b058 100644 --- a/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat +++ b/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.36 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.36 _ _ false diff --git a/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat index bb7c156f..5bdef388 100644 --- a/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.30 _ _ false diff --git a/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat index a16e3362..5c969294 100644 --- a/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.30 _ _ false diff --git a/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat index 32994f42..9b911d2d 100644 --- a/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.28 _ _ false diff --git a/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat index dcf78731..603f4944 100644 --- a/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.91 _ _ false diff --git a/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat index d89c7afc..fc20a181 100644 --- a/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.93 _ _ false diff --git a/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat index 56fc8593..5dcaff48 100644 --- a/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.84 _ _ false diff --git a/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat index 7ecaf61e..853dce13 100644 --- a/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.85 _ _ false diff --git a/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat index 1b646fa6..b8a40a10 100644 --- a/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.08 _ _ false diff --git a/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat index 0ef06d18..d0abce3f 100644 --- a/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.09 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.09 _ _ false diff --git a/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat index a48f6d0f..358fc3de 100644 --- a/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.00 _ _ false diff --git a/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat index db9706fa..ed6abdee 100644 --- a/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.01 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.01 _ _ false diff --git a/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/acrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/acrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 083dc6c3..670ab71b 100644 --- a/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acrolein # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat index 1af10258..9e09a00f 100644 --- a/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.98 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false diff --git a/data/abs/acrolein_TBE_CBS_double.dat b/data/abs/acrolein_TBE_CBS_double.dat index 3225bacb..3d30e037 100644 --- a/data/abs/acrolein_TBE_CBS_double.dat +++ b/data/abs/acrolein_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime double 7.87 75 _ false + 1 1 A^\prime 4 1 A^\prime double 7.87 75 _ false diff --git a/data/abs/acrolein_TBE_aug-cc-pVTZ.dat b/data/abs/acrolein_TBE_aug-cc-pVTZ.dat index e7cfbd3d..307be15e 100644 --- a/data/abs/acrolein_TBE_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_TBE_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 87.6 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.72 79.4 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.08 89.4 0.109 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.51 97.0 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 98.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 98.4 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.54 92.7 _ true diff --git a/data/abs/nh2_TBE_aug-cc-pVTZ.dat b/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat similarity index 75% rename from data/abs/nh2_TBE_aug-cc-pVTZ.dat rename to data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat index 90c82a82..4f70f9f1 100644 --- a/data/abs/nh2_TBE_aug-cc-pVTZ.dat +++ b/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{NH2} +# Molecule : Acrolein # Comment : # code : # method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 B_1 1 2 A_1 _ 2.12 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.87 75.0 _ false diff --git a/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat b/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat index 2883f6e5..c5e385c3 100644 --- a/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat +++ b/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.18 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.18 _ _ false diff --git a/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat index af17a695..eca37b86 100644 --- a/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.12 _ _ false diff --git a/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat index 00ff0fb2..1a41caee 100644 --- a/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.07 _ _ false diff --git a/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat index 51de08dc..26f291f5 100644 --- a/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.07 _ _ false diff --git a/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat b/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat index 7601e96c..40e3243e 100644 --- a/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat index d93808d7..dc97a5d5 100644 --- a/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat index 2875ae90..6b91afd8 100644 --- a/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.52 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.21 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.84 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.22 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.24 _ _ false diff --git a/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat index e799f031..4d488dc5 100644 --- a/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.52 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.21 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.84 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.22 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.24 _ _ false diff --git a/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat b/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat index ad536a45..fed9eb63 100644 --- a/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 10.00 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat index fbfd97e6..01051eeb 100644 --- a/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 10.00 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/ammonia_CC2_aug-cc-pVTZ.dat b/data/abs/ammonia_CC2_aug-cc-pVTZ.dat index ecb3c7c9..5305bf26 100644 --- a/data/abs/ammonia_CC2_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_CC2_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.65 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false diff --git a/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat index bc85a1a2..e426fe0c 100644 --- a/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.65 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false diff --git a/data/abs/ammonia_CC3_aug-cc-pVTZ.dat b/data/abs/ammonia_CC3_aug-cc-pVTZ.dat index 52a1ab83..c319d5c7 100644 --- a/data/abs/ammonia_CC3_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 93.5 0.086 false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 93.7 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 94.0 0.003 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.95 93.6 0.008 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 98.2 _ false diff --git a/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat index 1e585e57..74240622 100644 --- a/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 93.5 0.086 false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 93.7 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 94.0 0.003 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.95 93.6 0.008 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 98.2 _ false diff --git a/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 61% rename from data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat rename to data/abs/ammonia_CCSD(T)(a)_aug-cc-pVTZ.dat index 59598710..ec007996 100644 --- a/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,15 +1,14 @@ # Molecule : Ammonia # Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.34 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.94 _ _ false diff --git a/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat index a14890f1..487bd1bf 100644 --- a/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat @@ -11,4 +11,4 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.94 _ _ false diff --git a/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat index ac502f57..6b734c35 100644 --- a/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat @@ -11,4 +11,4 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.58 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.95 _ _ false diff --git a/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat index 3da730a1..5e4196ed 100644 --- a/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.31 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.94 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false diff --git a/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat index 7e494140..90e1381e 100644 --- a/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.95 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false diff --git a/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat b/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat index 2598d267..a79941ef 100644 --- a/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.04 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.59 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.18 _ _ false diff --git a/data/abs/ammonia_FCI_aug-cc-pVTZ.dat b/data/abs/ammonia_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 0f9e53d4..00000000 --- a/data/abs/ammonia_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.33 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.96 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/ammonia_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/ammonia_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 133a1d59..9fe3228c 100644 --- a/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat index d022568e..1e3fcfe1 100644 --- a/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.55 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.98 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/ammonia_TBE_aug-cc-pVTZ.dat b/data/abs/ammonia_TBE_aug-cc-pVTZ.dat index 673efc23..c930ca37 100644 --- a/data/abs/ammonia_TBE_aug-cc-pVTZ.dat +++ b/data/abs/ammonia_TBE_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 93.7 0.006 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.96 93.6 0.008 false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false diff --git a/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat index a93c9fb5..ff214b23 100644 --- a/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat @@ -23,7 +23,7 @@ 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 96.2 _ true 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true diff --git a/data/abs/aza-naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7790c8dd --- /dev/null +++ b/data/abs/aza-naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false diff --git a/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 98% rename from data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/aza-naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index dab0f947..c9046c62 100644 --- a/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/aza-naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Aza-naphthalene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3/cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat index de9cd10d..ce419199 100644 --- a/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat @@ -23,7 +23,7 @@ 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 96.2 _ true 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true diff --git a/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat index 74695d97..23855324 100644 --- a/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat index fb448947..9a4ee6fb 100644 --- a/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat index 82f9e184..a268c386 100644 --- a/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.99 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false diff --git a/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat index d1fde66e..494d7ea6 100644 --- a/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/data/abs/benzene_CASPT2_6-31+G(d)_double.dat b/data/abs/benzene_CASPT2_6-31+G(d)_double.dat index 11506e49..3b6e26ee 100644 --- a/data/abs/benzene_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/benzene_CASPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.54 _ _ false diff --git a/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat index 538c53df..b126f00d 100644 --- a/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.38 _ _ false diff --git a/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat index bf44accd..2b08d79b 100644 --- a/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.27 _ _ false diff --git a/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat index fc33dcec..080a7877 100644 --- a/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.28 _ _ false diff --git a/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/data/abs/benzene_CC2_aug-cc-pVTZ.dat index 18496b61..6de6e872 100644 --- a/data/abs/benzene_CC2_aug-cc-pVTZ.dat +++ b/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat index 5c9c5cde..39ffbcca 100644 --- a/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/data/abs/benzene_CC3_6-31+G(d)_double.dat b/data/abs/benzene_CC3_6-31+G(d)_double.dat index 8f253fc5..51f4c2c1 100644 --- a/data/abs/benzene_CC3_6-31+G(d)_double.dat +++ b/data/abs/benzene_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.50 72 _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.50 72 _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat b/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat index b140e1a0..b96aa64a 100644 --- a/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.44 72 _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.44 72 _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVTZ.dat b/data/abs/benzene_CC3_aug-cc-pVTZ.dat index 29e614e4..bbdc9265 100644 --- a/data/abs/benzene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/benzene_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 86.3 _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 92.9 _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 92.8 _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.08 93.4 0.066 false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.15 92.8 _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 98.6 _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 97.1 _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat index 3416efec..4232ea5f 100644 --- a/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 86.3 _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 92.9 _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 92.8 _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.08 93.4 0.066 false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.15 92.8 _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 98.6 _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 97.1 _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat b/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat index 3d53bb81..7cae7dac 100644 --- a/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73 _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73.0 _ false diff --git a/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/benzene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 52% rename from data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/benzene_CCSD(T)(a)_aug-cc-pVTZ.dat index 82f9e184..0f010b71 100644 --- a/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/benzene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,18 +1,15 @@ # Molecule : Benzene # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.99 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false diff --git a/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat index 544a3a03..bf70c7b0 100644 --- a/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.17 _ _ false diff --git a/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat index f0493b17..f5891fc8 100644 --- a/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false diff --git a/data/abs/benzene_CCSDT_6-31+G(d)_double.dat b/data/abs/benzene_CCSDT_6-31+G(d)_double.dat index ba36fcf5..8d6c7b56 100644 --- a/data/abs/benzene_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/benzene_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.42 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.42 _ _ false diff --git a/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat index 6915a812..c535e36b 100644 --- a/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 _ _ false diff --git a/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat b/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 41b54022..00000000 --- a/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false diff --git a/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/data/abs/benzene_CCSD_aug-cc-pVTZ.dat index 6a9ac29b..1f2a250c 100644 --- a/data/abs/benzene_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.58 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat index c5f495e8..e245f0a3 100644 --- a/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.57 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.95 _ _ false diff --git a/data/abs/benzene_FCI_6-31+G(d)_double.dat b/data/abs/benzene_FCI_6-31+G(d)_double.dat index 2610bdbe..e46d1d58 100644 --- a/data/abs/benzene_FCI_6-31+G(d)_double.dat +++ b/data/abs/benzene_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat b/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat index 2c07f400..c3e79267 100644 --- a/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat +++ b/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 11.08 _ _ false diff --git a/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat index ff286914..691d4ab4 100644 --- a/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 11.00 _ _ false diff --git a/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat index c4582251..6c486d91 100644 --- a/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.97 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.97 _ _ false diff --git a/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat index 8eb1af45..127a8649 100644 --- a/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.96 _ _ false diff --git a/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat index 726e017e..20be3638 100644 --- a/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.35 _ _ false diff --git a/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat index cbe67169..3cab7694 100644 --- a/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.18 _ _ false diff --git a/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 8da16a95..6ab8979b 100644 --- a/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false diff --git a/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat index e61dfca2..f06cfcc6 100644 --- a/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.00 _ _ false diff --git a/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat index bc71f902..a5ad5325 100644 --- a/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.63 _ _ false diff --git a/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat index cc24b012..be2f1af1 100644 --- a/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.48 _ _ false diff --git a/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat index c0bea4d1..cc25dbc5 100644 --- a/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.36 _ _ false diff --git a/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat index ab78791b..59e847f8 100644 --- a/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.38 _ _ false diff --git a/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/benzene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/benzene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 603742e4..816ef181 100644 --- a/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/benzene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Benzene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat index e0819b5b..0ff1eadc 100644 --- a/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.65 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false diff --git a/data/abs/benzene_TBE_CBS_double.dat b/data/abs/benzene_TBE_CBS_double.dat index 7581c247..dc818dcf 100644 --- a/data/abs/benzene_TBE_CBS_double.dat +++ b/data/abs/benzene_TBE_CBS_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} double 8.28 73 _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 73 _ false 1 1 A_{1g} 2 1 A_{1g} double 10.54 _ _ false diff --git a/data/abs/benzene_TBE_aug-cc-pVTZ.dat b/data/abs/benzene_TBE_aug-cc-pVTZ.dat index f8b8f415..67cd5ebb 100644 --- a/data/abs/benzene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/benzene_TBE_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 86.3 _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 92.9 _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 92.8 _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.08 93.4 0.066 false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.15 92.8 _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 98.6 _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 97.1 _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/data/abs/cn_TBE_aug-cc-pVTZ.dat b/data/abs/benzene_TBE_aug-cc-pVTZ_double.dat similarity index 60% rename from data/abs/cn_TBE_aug-cc-pVTZ.dat rename to data/abs/benzene_TBE_aug-cc-pVTZ_double.dat index f20f88aa..53423354 100644 --- a/data/abs/cn_TBE_aug-cc-pVTZ.dat +++ b/data/abs/benzene_TBE_aug-cc-pVTZ_double.dat @@ -1,12 +1,12 @@ -# Molecule : \ce{CN} +# Molecule : Benzene # Comment : # code : # method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 \Sigma^+ 1 2 \Pi _ 1.34 _ _ false - 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.22 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 73.0 _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.55 _ _ true diff --git a/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat b/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat index e8c4b938..e1ba4c44 100644 --- a/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.77 _ _ false diff --git a/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat index b7f082af..4f1e3484 100644 --- a/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.64 _ _ false diff --git a/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat index 6ad94525..79ce878e 100644 --- a/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.54 _ _ false diff --git a/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 068a76c0..03174ec3 100644 --- a/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.55 _ _ false diff --git a/data/abs/benzoquinone_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/benzoquinone_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f921294b --- /dev/null +++ b/data/abs/benzoquinone_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.96 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.68 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.35 _ _ false diff --git a/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/benzoquinone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 98% rename from data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/benzoquinone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 002662ea..6e804c74 100644 --- a/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/benzoquinone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Benzoquinone # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat b/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat index 812fda1b..ae68a381 100644 --- a/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.02 _ _ false diff --git a/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat index 7c192b71..c636b21b 100644 --- a/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.21 _ _ false diff --git a/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat index e2cbf420..0ec4e0e2 100644 --- a/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.10 _ _ false diff --git a/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat index 72977fce..479234ef 100644 --- a/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.12 _ _ false diff --git a/data/abs/beryllium_CC3_6-31+G(d)_double.dat b/data/abs/beryllium_CC3_6-31+G(d)_double.dat index 3ca3e5c7..6983a7c4 100644 --- a/data/abs/beryllium_CC3_6-31+G(d)_double.dat +++ b/data/abs/beryllium_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.04 2 _ false diff --git a/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat b/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat index 61edbac8..c60f339e 100644 --- a/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.23 29 _ false diff --git a/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat b/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat index b0a761a9..dbdc153d 100644 --- a/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat +++ b/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 34 _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.12 34 _ false diff --git a/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat b/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat index 8a04ee39..c7e02ccd 100644 --- a/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.17 32.0 _ false diff --git a/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat b/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat index 5ac2b404..7ae286e7 100644 --- a/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat +++ b/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.04 _ _ false diff --git a/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat index 4eac97ee..8b687b2f 100644 --- a/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.23 _ _ false diff --git a/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat b/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat index 65db01f4..8aa50175 100644 --- a/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat +++ b/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.11 _ _ false diff --git a/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat b/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat index 24e13def..c604547c 100644 --- a/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat +++ b/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.15 _ _ false diff --git a/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat b/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat index 20afd1b3..921205b1 100644 --- a/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.04 _ _ false diff --git a/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat index fca399d9..036e6e29 100644 --- a/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.22 _ _ false diff --git a/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat b/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat index c1021682..edc346fa 100644 --- a/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat +++ b/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.11 _ _ false diff --git a/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat index 56686c76..bd1f6614 100644 --- a/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat +++ b/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.15 _ _ false diff --git a/data/abs/beryllium_FCI_6-31+G(d)_double.dat b/data/abs/beryllium_FCI_6-31+G(d)_double.dat index 1a56bea1..50a35adc 100644 --- a/data/abs/beryllium_FCI_6-31+G(d)_double.dat +++ b/data/abs/beryllium_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.04 _ _ false diff --git a/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat b/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat index 264c3013..a8b0fd67 100644 --- a/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat +++ b/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.22 _ _ false diff --git a/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat b/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat index ac6361fc..39614d3c 100644 --- a/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat +++ b/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.11 _ _ false diff --git a/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat b/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat index b42cdd2d..12fbd45e 100644 --- a/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.01 _ _ false diff --git a/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat index f64ee64c..99aa31e1 100644 --- a/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.20 _ _ false diff --git a/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat index 6b6e8108..bb8dcda3 100644 --- a/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.10 _ _ false diff --git a/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat index b84f792e..f913a38e 100644 --- a/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.11 _ _ false diff --git a/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat b/data/abs/beryllium_TBE_aug-cc-pVTZ_double.dat similarity index 77% rename from data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat rename to data/abs/beryllium_TBE_aug-cc-pVTZ_double.dat index 935c66a5..aee3c1e2 100644 --- a/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat +++ b/data/abs/beryllium_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Beryllium # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : # set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.15 32.0 _ false diff --git a/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat b/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat deleted file mode 100644 index f27d2f9e..00000000 --- a/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{BH2} -# Comment : -# code : -# method : U-CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 A_1 1 2 B_1 _ 1.19 _ _ false diff --git a/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat index 420aba56..7bcff323 100644 --- a/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.27 _ _ false diff --git a/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat index c5dfe7a8..1a3c4e91 100644 --- a/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.27 _ _ false diff --git a/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d9d76b7b --- /dev/null +++ b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.14 _ _ false diff --git a/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat index 4707b162..6b504f29 100644 --- a/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.27 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.22 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.17 _ _ false diff --git a/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat b/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..cbeb5576 --- /dev/null +++ b/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.50 _ _ false diff --git a/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat index 6169a71d..d24f6481 100644 --- a/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.02 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.46 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.09 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.46 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.06 _ _ false diff --git a/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat b/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..4cdd5be0 --- /dev/null +++ b/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat b/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat index faa1b037..f28e7719 100644 --- a/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.80 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.80 _ _ false diff --git a/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat index e0fd50e3..2ac49366 100644 --- a/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.78 _ _ false diff --git a/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat index b70e03e3..e18a9ec0 100644 --- a/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.75 _ _ false diff --git a/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat index cbf9814a..cf865618 100644 --- a/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false diff --git a/data/abs/butadiene_CC2_aug-cc-pVTZ.dat b/data/abs/butadiene_CC2_aug-cc-pVTZ.dat index 20009237..1d7f307c 100644 --- a/data/abs/butadiene_CC2_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.63 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.21 _ _ false diff --git a/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat index b560789e..f964309d 100644 --- a/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.63 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.21 _ _ false diff --git a/data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9d3727cc --- /dev/null +++ b/data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.09 _ _ false diff --git a/data/abs/butadiene_CC3_6-31+G(d)_double.dat b/data/abs/butadiene_CC3_6-31+G(d)_double.dat index f1d5a903..d24612a4 100644 --- a/data/abs/butadiene_CC3_6-31+G(d)_double.dat +++ b/data/abs/butadiene_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.73 74 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.73 74 _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat b/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat index e3cd30fb..e51a0288 100644 --- a/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.68 76 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.68 76 _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat b/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat index 5f712b77..651fdb4a 100644 --- a/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat +++ b/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.67 75 _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVTZ.dat b/data/abs/butadiene_CC3_aug-cc-pVTZ.dat index b99aeb30..e44af3b2 100644 --- a/data/abs/butadiene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 93.3 0.664 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 94.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 75.1 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.64 94.1 0.001 false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 94.1 0.049 false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.68 93.8 0.055 false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 98.4 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 98.7 _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.28 97.9 _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat index 221812c7..50e3d8a0 100644 --- a/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 93.3 0.664 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 94.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 75.1 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.64 94.1 0.001 false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 94.1 0.049 false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.68 93.8 0.055 false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 98.4 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 98.7 _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.28 97.9 _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat index 8ceade91..858b9739 100644 --- a/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.67 75.1 _ false diff --git a/data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0b948034 --- /dev/null +++ b/data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.89 _ _ false diff --git a/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/butadiene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 52% rename from data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/butadiene_CCSD(T)(a)_aug-cc-pVTZ.dat index 4707b162..99e8c2c8 100644 --- a/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,19 +1,16 @@ # Molecule : Butadiene # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.27 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.68 _ _ false diff --git a/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat index 4d58bf21..a784456b 100644 --- a/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.68 _ _ false diff --git a/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..389d530c --- /dev/null +++ b/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.86 _ _ false diff --git a/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat index 6d9ad433..ee9ba5b7 100644 --- a/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.69 _ _ false diff --git a/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..3b6482eb --- /dev/null +++ b/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false diff --git a/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat b/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat index 99887914..6bb08ac7 100644 --- a/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.63 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.63 _ _ false diff --git a/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat index 8b606b89..5a2671c4 100644 --- a/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.59 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.59 _ _ false diff --git a/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat b/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat index 67906566..82065d68 100644 --- a/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false - 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false - 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.69 _ _ false diff --git a/data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ed8ad049 --- /dev/null +++ b/data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.60 _ _ false diff --git a/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat b/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat index 5c57c035..514e049b 100644 --- a/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.40 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false diff --git a/data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ea50fd4a --- /dev/null +++ b/data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.12 _ _ false diff --git a/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat index 47f8b53f..f13160cc 100644 --- a/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.78 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.71 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9f5acb43 --- /dev/null +++ b/data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.35 _ _ false diff --git a/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0de763c0 --- /dev/null +++ b/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.14 _ _ false diff --git a/data/abs/butadiene_FCI_6-31+G(d)_double.dat b/data/abs/butadiene_FCI_6-31+G(d)_double.dat index 2de6e5c4..01d9bcf1 100644 --- a/data/abs/butadiene_FCI_6-31+G(d)_double.dat +++ b/data/abs/butadiene_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.55 _ _ false diff --git a/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat b/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat index 12c83556..b7e5856c 100644 --- a/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat +++ b/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.51 _ _ false diff --git a/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat index 9cd93f6f..80c77ec9 100644 --- a/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.75 _ _ false diff --git a/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat index 736b7a04..4e3b46e6 100644 --- a/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false diff --git a/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat index b6ea5265..0cf72666 100644 --- a/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.70 _ _ false diff --git a/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat index 4426b859..5ff2e1b3 100644 --- a/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.70 _ _ false diff --git a/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat index 24242494..aa0b4c42 100644 --- a/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.83 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.83 _ _ false diff --git a/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 345c87e8..66ab71b3 100644 --- a/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.82 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.82 _ _ false diff --git a/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 8ceee6f8..aec0be13 100644 --- a/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.78 _ _ false diff --git a/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 87002f9e..69a4a7c2 100644 --- a/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.78 _ _ false diff --git a/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9274007e --- /dev/null +++ b/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.26 _ _ false diff --git a/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 48b8ef30..2a9cab93 100644 --- a/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Butadiene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat b/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..3c20ffc5 --- /dev/null +++ b/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-ADC(2) [QC],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.23 _ _ false diff --git a/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat similarity index 72% rename from data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat index 24f129d5..8f11529f 100644 --- a/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{CClF} +# Molecule : Butadiene # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.37 _ _ false diff --git a/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0ff56e20 --- /dev/null +++ b/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.34 _ _ false diff --git a/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat index f41b78a9..0de11bc5 100644 --- a/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.42 _ _ false diff --git a/data/abs/butadiene_TBE_aug-cc-pVTZ.dat b/data/abs/butadiene_TBE_aug-cc-pVTZ.dat index eb07268b..ea8fb01e 100644 --- a/data/abs/butadiene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_TBE_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 93.3 0.664 false - 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 94.1 _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false - 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false - 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false - 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false - 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 93.3 0.664 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 94.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 75.1 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.64 94.1 0.001 false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 94.1 0.049 false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.67 93.8 0.055 false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 98.4 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 98.7 _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.29 97.9 _ false diff --git a/data/abs/bh2_TBE_aug-cc-pVTZ.dat b/data/abs/butadiene_TBE_aug-cc-pVTZ_double.dat similarity index 72% rename from data/abs/bh2_TBE_aug-cc-pVTZ.dat rename to data/abs/butadiene_TBE_aug-cc-pVTZ_double.dat index 3822a191..9e9209fc 100644 --- a/data/abs/bh2_TBE_aug-cc-pVTZ.dat +++ b/data/abs/butadiene_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{BH2} +# Molecule : Butadiene # Comment : # code : # method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 A_1 1 2 B_1 _ 1.18 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.50 _ _ false diff --git a/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat index 11e3c2e3..7c0c30af 100644 --- a/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.62 _ _ false diff --git a/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat index 4de05383..4f41633d 100644 --- a/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.36 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.65 _ _ false diff --git a/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat index f657ceae..e755f5dc 100644 --- a/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.50 _ _ false diff --git a/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat index 095ea2d8..9bec658d 100644 --- a/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.53 _ _ false diff --git a/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat index c6444360..26f85139 100644 --- a/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat +++ b/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 3.10 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 3.23 0 _ false diff --git a/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat index 68e4f517..656e4c44 100644 --- a/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 3.11 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 3.28 0 _ false diff --git a/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat index 879d8492..8ec522af 100644 --- a/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat +++ b/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 3.03 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 3.24 0 _ false diff --git a/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat index 12b83f94..84d63b2c 100644 --- a/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 3.05 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 3.26 0 _ false diff --git a/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat index 52146a2c..23043098 100644 --- a/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat +++ b/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.51 _ _ false diff --git a/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat index 585bc090..2bb3138d 100644 --- a/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat +++ b/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.50 _ _ false diff --git a/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat index 65e7fc1a..29a03394 100644 --- a/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat +++ b/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.32 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.52 _ _ false diff --git a/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat index d6975d01..8eb3dfaf 100644 --- a/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.52 _ _ false diff --git a/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat index 306b0553..b613d892 100644 --- a/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat +++ b/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.45 _ _ false diff --git a/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat index a09fd18f..b9033d78 100644 --- a/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.69 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.86 _ _ false diff --git a/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat index 2522b064..e8c2e009 100644 --- a/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.63 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.87 _ _ false diff --git a/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat index 6c3cda86..3bb1fbc2 100644 --- a/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat +++ b/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.87 _ _ false diff --git a/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat index e971e33b..6254cf04 100644 --- a/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat +++ b/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.86 _ _ false diff --git a/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat b/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat index 5fe55376..56540171 100644 --- a/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat +++ b/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.51 _ _ false diff --git a/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat index f675eb13..9d57f424 100644 --- a/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat +++ b/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.50 _ _ false diff --git a/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat index dbf84ad5..797cba95 100644 --- a/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat +++ b/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.40 _ _ false diff --git a/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat index ddbfaba7..cac5bd76 100644 --- a/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.33 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.54 _ _ false diff --git a/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat index 2a494e3e..11ec86e6 100644 --- a/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.54 _ _ false diff --git a/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat index a42cdbd6..5793eb34 100644 --- a/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.39 _ _ false diff --git a/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat index 9d934475..2d027cf6 100644 --- a/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.12 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.42 _ _ false diff --git a/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat index 98e2fe65..c08fcde0 100644 --- a/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.58 _ _ false diff --git a/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat index bb6584d8..cc2980c2 100644 --- a/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.28 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.60 _ _ false diff --git a/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat index df26eede..74b3edd9 100644 --- a/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.44 _ _ false diff --git a/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat index ad927509..b9947f77 100644 --- a/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.14 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.48 _ _ false diff --git a/data/abs/carbon_dimer_TBE_CBS_double.dat b/data/abs/carbon_dimer_TBE_CBS_double.dat index 75b7c8a4..f2da8a3e 100644 --- a/data/abs/carbon_dimer_TBE_CBS_double.dat +++ b/data/abs/carbon_dimer_TBE_CBS_double.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g double 2.06 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ double 2.40 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.40 0 _ false diff --git a/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_TBE_aug-cc-pVTZ_double.dat similarity index 66% rename from data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat rename to data/abs/carbon_dimer_TBE_aug-cc-pVTZ_double.dat index c373a642..009b6ebb 100644 --- a/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat +++ b/data/abs/carbon_dimer_TBE_aug-cc-pVTZ_double.dat @@ -1,12 +1,12 @@ # Molecule : Carbon dimer # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.09 0.0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.42 0.0 _ false diff --git a/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat index e1d550d5..5bfbd018 100644 --- a/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.06 _ _ false 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.80 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false diff --git a/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat index 99d45a5f..ef887455 100644 --- a/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.06 _ _ false 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.80 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false diff --git a/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index 12b4527c..57720154 100644 --- a/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.168 false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 93.3 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 91.8 _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 91.5 0.003 false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 92.9 0.200 false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 92.4 0.106 false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 98.7 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 98.4 _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 97.5 _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 98.0 _ false diff --git a/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat b/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat index e0810373..4e736bc1 100644 --- a/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.168 false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 93.3 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 91.8 _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 91.5 0.003 false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 92.9 0.200 false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 92.4 0.106 false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 98.7 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 98.4 _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 97.5 _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 98.0 _ false diff --git a/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 50% rename from data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat rename to data/abs/carbon_monoxide_CCSD(T)(a)_aug-cc-pVTZ.dat index 2e59e32d..8b37e658 100644 --- a/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/data/abs/carbon_monoxide_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,20 +1,16 @@ # Molecule : Carbon monoxide # Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index a4b5d8a7..00000000 --- a/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/carbon_monoxide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 73b14e97..ea6657a6 100644 --- a/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/carbon_monoxide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat b/data/abs/carbon_trimer_TBE_aug-cc-pVTZ_double.dat similarity index 66% rename from data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat rename to data/abs/carbon_trimer_TBE_aug-cc-pVTZ_double.dat index 15fc6477..3c70cee7 100644 --- a/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat +++ b/data/abs/carbon_trimer_TBE_aug-cc-pVTZ_double.dat @@ -1,12 +1,12 @@ # Molecule : Carbon trimer # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false + 1 1 A_1 1 1 \Delta_g (\mathrm{R};double) 5.22 1.0 _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R};double) 5.91 1.0 _ false diff --git a/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat index 6e090274..a89e525d 100644 --- a/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat +++ b/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 91.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 97.8 _ false diff --git a/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 77% rename from data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat rename to data/abs/carbonylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat index 0042a05b..1a8a73e4 100644 --- a/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat +++ b/data/abs/carbonylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,12 +1,11 @@ # Molecule : Carbonylfluoride # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/carbonylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index d8739893..b00e5510 100644 --- a/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/carbonylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbonylfluoride # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/ccl2_CC3_aug-cc-pVTZ.dat b/data/abs/ccl2_CC3_aug-cc-pVTZ.dat index b9c36d05..ac82f582 100644 --- a/data/abs/ccl2_CC3_aug-cc-pVTZ.dat +++ b/data/abs/ccl2_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ 0.002 false - 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.35 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.20 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 93.7 0.002 false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.35 88.3 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.20 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.28 96.1 _ false diff --git a/data/abs/cf2_FCI_aug-cc-pVTZ.dat b/data/abs/ccl2_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 66% rename from data/abs/cf2_FCI_aug-cc-pVTZ.dat rename to data/abs/ccl2_CCSD(T)(a)_aug-cc-pVTZ.dat index 6f599434..1635c6b0 100644 --- a/data/abs/cf2_FCI_aug-cc-pVTZ.dat +++ b/data/abs/ccl2_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ -# Molecule : \ce{CF2} +# Molecule : \ce{CCl2} # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.37 _ _ false diff --git a/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat deleted file mode 100644 index 1deb27ca..00000000 --- a/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{CCl2} -# Comment : -# code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.29 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.06 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.29 _ _ false diff --git a/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index ddb47a4f..00000000 --- a/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{CCl2} -# Comment : -# code : -# method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.48 _ _ false diff --git a/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/ccl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/ccl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 581de172..68ef1a0b 100644 --- a/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/ccl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CCl2} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/ccl2_TBE_aug-cc-pVTZ.dat b/data/abs/ccl2_TBE_aug-cc-pVTZ.dat index 5cc56ad1..6562b74a 100644 --- a/data/abs/ccl2_TBE_aug-cc-pVTZ.dat +++ b/data/abs/ccl2_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 93.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 93.7 0.002 false 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.40 88.3 _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 98.6 _ false 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.31 96.1 _ false diff --git a/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat index 778dbf44..589c7f35 100644 --- a/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.44 _ _ false diff --git a/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat index a0fc6e8f..bf4ae479 100644 --- a/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.40 _ _ false diff --git a/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat b/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat index 64a23b73..567278e0 100644 --- a/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.35 _ _ false diff --git a/data/abs/cclf_CC2_aug-cc-pVTZ.dat b/data/abs/cclf_CC2_aug-cc-pVTZ.dat index 19577705..45f1b23f 100644 --- a/data/abs/cclf_CC2_aug-cc-pVTZ.dat +++ b/data/abs/cclf_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/abs/cclf_CC3_aug-cc-pVTZ.dat b/data/abs/cclf_CC3_aug-cc-pVTZ.dat index 2a3f0e61..43314091 100644 --- a/data/abs/cclf_CC3_aug-cc-pVTZ.dat +++ b/data/abs/cclf_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ 0.007 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 93.9 0.007 false diff --git a/data/abs/cclf_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/cclf_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f3a5762 --- /dev/null +++ b/data/abs/cclf_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat index 78b157d6..0f6760ff 100644 --- a/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat index 48a7d5b6..8b9467b9 100644 --- a/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ _ false diff --git a/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat b/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat index a3d1fdc0..ab3e3835 100644 --- a/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/cclf_CCSD_aug-cc-pVTZ.dat b/data/abs/cclf_CCSD_aug-cc-pVTZ.dat index 3e7933a5..984ae0e5 100644 --- a/data/abs/cclf_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cclf_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat index 36ff93e6..61a75e3f 100644 --- a/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ _ false diff --git a/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat index c3c427bd..8d7098b9 100644 --- a/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.34 _ _ false diff --git a/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 9d2be359..00000000 --- a/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# Comment : -# code : -# method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.61 _ _ false diff --git a/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat deleted file mode 100644 index 4510f354..00000000 --- a/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# Comment : -# code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.39 _ _ false diff --git a/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 2984d334..1047a205 100644 --- a/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CClF} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 0698c512..00000000 --- a/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# Comment : -# code : -# method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.63 _ _ false diff --git a/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat index 62afa076..6ef86854 100644 --- a/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.39 _ _ false diff --git a/data/abs/cclf_TBE_aug-cc-pVTZ.dat b/data/abs/cclf_TBE_aug-cc-pVTZ.dat index fec24df2..9af2898f 100644 --- a/data/abs/cclf_TBE_aug-cc-pVTZ.dat +++ b/data/abs/cclf_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 93.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.57 93.9 0.007 false diff --git a/data/abs/cf2_CC3_aug-cc-pVTZ.dat b/data/abs/cf2_CC3_aug-cc-pVTZ.dat index dca2deb7..bf8d24f6 100644 --- a/data/abs/cf2_CC3_aug-cc-pVTZ.dat +++ b/data/abs/cf2_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.07 _ 0.034 false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.07 94.7 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.76 99.1 _ false diff --git a/data/abs/ccl2_FCI_aug-cc-pVTZ.dat b/data/abs/cf2_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 71% rename from data/abs/ccl2_FCI_aug-cc-pVTZ.dat rename to data/abs/cf2_CCSD(T)(a)_aug-cc-pVTZ.dat index f1353600..09a8ee62 100644 --- a/data/abs/ccl2_FCI_aug-cc-pVTZ.dat +++ b/data/abs/cf2_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{CCl2} +# Molecule : \ce{CF2} # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat deleted file mode 100644 index e99251ba..00000000 --- a/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# Comment : -# code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false diff --git a/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index e6afadf8..00000000 --- a/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# Comment : -# code : -# method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.74 _ _ false diff --git a/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cf2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index dce20d1e..a5423918 100644 --- a/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cf2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CF2} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index a57cc886..00000000 --- a/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# Comment : -# code : -# method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/abs/cf2_TBE_aug-cc-pVTZ.dat b/data/abs/cf2_TBE_aug-cc-pVTZ.dat index 625747f6..b868688b 100644 --- a/data/abs/cf2_TBE_aug-cc-pVTZ.dat +++ b/data/abs/cf2_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 94.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 94.7 0.034 false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 99.1 _ false diff --git a/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat b/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 559e2b84..00000000 --- a/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : \ce{CH} -# Comment : -# code : -# method : RO-CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 \Pi 1 2 \Delta _ 3.10 _ _ false - 1 2 \Pi 1 2 \Sigma^- _ 3.55 _ _ false - 1 2 \Pi 1 2 \Sigma^+ _ 4.40 _ _ false diff --git a/data/abs/ch_TBE_aug-cc-pVTZ.dat b/data/abs/ch_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 615595dc..00000000 --- a/data/abs/ch_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : \ce{CH} -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 \Pi 1 2 \Delta _ 2.91 _ _ false - 1 2 \Pi 1 2 \Sigma^- _ 3.29 _ _ false - 1 2 \Pi 1 2 \Sigma^+ _ 3.98 _ _ false diff --git a/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat b/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat deleted file mode 100644 index c84c52a3..00000000 --- a/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : \ce{CH} -# Comment : -# code : -# method : U-CCSD,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 \Pi 1 2 \Delta _ 3.18 _ _ false - 1 2 \Pi 1 2 \Sigma^- _ 4.58 _ _ false - 1 2 \Pi 1 2 \Sigma^+ _ 5.47 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index bddff785..29d9ba03 100644 --- a/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index a363d0a3..05fdd94c 100644 --- a/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index b5e16f5e..00000000 --- a/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.68 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat index b5e16f5e..a2a67114 100644 --- a/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.68 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index abb23fc2..592071c7 100644 --- a/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat index e0fd9681..1ff2da6a 100644 --- a/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat index e0220c59..8f8b7cef 100644 --- a/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 37ad746b..1b62a12d 100644 --- a/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 94.3 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 94.0 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 98.5 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 98.2 _ false diff --git a/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat index 5c7273b7..96772ca4 100644 --- a/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 94.3 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 94.0 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 98.5 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 98.2 _ false diff --git a/data/abs/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c1b910e3 --- /dev/null +++ b/data/abs/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index d188cff4..c52b9e20 100644 --- a/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index f2aa0a5f..3c26b11e 100644 --- a/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index 84298340..74d961ca 100644 --- a/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.81 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.09 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false diff --git a/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index dd0c6b21..16524670 100644 --- a/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false diff --git a/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index c0f86c6d..42176d80 100644 --- a/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index f1ee166a..211c5aa3 100644 --- a/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoacetylene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 6dbe55a3..d4616d49 100644 --- a/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat index fd12b409..5a778b9d 100644 --- a/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 94.3 _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 94.0 _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 98.5 _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 94.3 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 94.0 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 98.5 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 98.2 _ false diff --git a/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 32d6bd93..b71d89b6 100644 --- a/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index c100f39b..68f77bba 100644 --- a/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 7540c17e..00000000 --- a/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat index 7540c17e..4ee7099f 100644 --- a/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 19024001..0737752b 100644 --- a/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat index c2e11f96..843c6d3e 100644 --- a/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat index 473b10b1..6cfb93d1 100644 --- a/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat index 0b807603..6aa9a07e 100644 --- a/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 89.8 0.001 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 91.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.46 97.6 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 98.4 _ false diff --git a/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat index 009a8e59..a2b68315 100644 --- a/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 89.8 0.001 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 91.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.46 97.6 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 98.4 _ false diff --git a/data/abs/cyanoformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d335a4fa --- /dev/null +++ b/data/abs/cyanoformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 5614a247..c50c491d 100644 --- a/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 408e77d4..d714853b 100644 --- a/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 5597a7ec..00000000 --- a/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Cyanoformaldehyde -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.81 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat index f7ac6d72..85c783e1 100644 --- a/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.97 _ _ false diff --git a/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat index ed7a2260..eb41855c 100644 --- a/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cyanoformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index e2a42182..b6db6ca2 100644 --- a/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoformaldehyde # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 646aa0c9..84afdbe7 100644 --- a/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat index 741d5b15..c96c5b5b 100644 --- a/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat +++ b/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.81 89.8 0.001 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 91.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.44 97.6 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 98.4 _ false diff --git a/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat index 91e89725..040a3d5e 100644 --- a/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat index c3fdce14..e053be57 100644 --- a/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat index b9799e7e..e9b6c638 100644 --- a/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.55 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false diff --git a/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat index 0b7c96f3..fad70a5e 100644 --- a/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat index 3ce8d8db..3256d905 100644 --- a/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat index c199c705..b3688da6 100644 --- a/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat b/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat index aa70c35d..527e8f93 100644 --- a/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 94.1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 93.4 _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 98.5 _ false diff --git a/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat index 0668f878..4da90670 100644 --- a/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 94.1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 93.4 _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 98.5 _ false diff --git a/data/abs/allyl_TBE_aug-cc-pVTZ.dat b/data/abs/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 60% rename from data/abs/allyl_TBE_aug-cc-pVTZ.dat rename to data/abs/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat index a263dd42..c3a35f1c 100644 --- a/data/abs/allyl_TBE_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ -# Molecule : Allyl +# Molecule : Cyanogen # Comment : # code : -# method : TBE,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 A_2 1 2 B_1 _ 3.39 _ _ false - 1 2 A_2 1 2 A_1 _ 4.99 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 32fd61be..52d4d065 100644 --- a/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index 6021c43f..c725c1fe 100644 --- a/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat index 7afa38c2..2f41445e 100644 --- a/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.40 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.67 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.89 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat index e1875964..c7faab57 100644 --- a/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false diff --git a/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 155c70b4..64194b8c 100644 --- a/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.15 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 95% rename from data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 139f939f..d5b0e30c 100644 --- a/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 640c49ae..690229e3 100644 --- a/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat b/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat index 51171d14..414dab1e 100644 --- a/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat +++ b/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 94.1 _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 93.4 _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 98.5 _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 94.1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 93.4 _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 98.5 _ false diff --git a/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat index 19f9c9ae..ee5af58f 100644 --- a/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.91 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false diff --git a/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat index af939827..7eb364be 100644 --- a/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,12 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.91 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false diff --git a/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 726ae68a..00000000 --- a/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Cyclopentadiene -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.23 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false diff --git a/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat index 726ae68a..5a84a7f6 100644 --- a/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,12 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.23 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.24 _ _ false diff --git a/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat index 8d8ac9d0..d6b446a2 100644 --- a/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,12 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.05 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false diff --git a/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat index c9091207..068a5999 100644 --- a/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.22 _ _ false diff --git a/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat index 4f481836..dab90fe6 100644 --- a/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat @@ -8,12 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.22 _ _ false diff --git a/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat index c17bec58..d3576b9d 100644 --- a/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 93.8 0.084 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.77 94.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.40 94.2 0.037 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.45 93.8 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.56 94.2 0.046 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 78.9 0.010 true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.73 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 97.9 _ false diff --git a/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat index d1008417..940cf872 100644 --- a/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat @@ -8,12 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 93.8 0.084 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.77 94.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.40 94.2 0.037 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.45 93.8 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.56 94.2 0.046 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 78.9 0.010 true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.73 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 97.9 _ false diff --git a/data/abs/cyclopentadiene_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..64e28c39 --- /dev/null +++ b/data/abs/cyclopentadiene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ true diff --git a/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat index e892ea33..b680a465 100644 --- a/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ true diff --git a/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat index d1c991d1..ca0b2d0b 100644 --- a/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ true diff --git a/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat index 2e23d8e1..dfd172aa 100644 --- a/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.78 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat index 7752e343..f75a7c99 100644 --- a/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.24 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.96 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.40 _ _ false diff --git a/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat index 852f8c5a..c6804f3d 100644 --- a/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false diff --git a/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cyclopentadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index a893422a..aca4f3ca 100644 --- a/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadiene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat index cf8f5ac7..6341cc43 100644 --- a/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.60 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.47 _ _ false diff --git a/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat index fbe356a1..d558cc3c 100644 --- a/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 93.8 0.084 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 94.0 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 94.2 0.037 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 93.8 _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 94.2 0.046 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 98.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 98.6 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 97.9 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 97.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 93.8 0.084 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.78 94.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.41 94.2 0.037 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.46 93.8 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.56 94.2 0.046 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 78.9 0.010 true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.73 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 97.9 _ false diff --git a/data/abs/cyclopentadienethione_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8a325356 --- /dev/null +++ b/data/abs/cyclopentadienethione_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.97 _ _ false diff --git a/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cyclopentadienethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 4cc00d12..cea61856 100644 --- a/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadienethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadienethione # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/cyclopentadienone_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..87854da0 --- /dev/null +++ b/data/abs/cyclopentadienone_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ true diff --git a/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cyclopentadienone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 7eca54ed..8c860984 100644 --- a/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cyclopentadienone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadienone # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat index 5b1433a1..b4cf9d93 100644 --- a/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.66 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.36 _ _ false diff --git a/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat index c6718822..fbd711e7 100644 --- a/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.66 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.36 _ _ false diff --git a/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat index a2a2505a..1fb1bc87 100644 --- a/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 95.1 0.071 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 98.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 98.9 _ false diff --git a/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat index 5f648179..026e3ba5 100644 --- a/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 95.1 0.071 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 98.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 98.9 _ false diff --git a/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 66% rename from data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat rename to data/abs/cyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat index fa37a0d5..c3f0ade9 100644 --- a/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ -# Molecule : \ce{CF2} +# Molecule : Cyclopropene # Comment : # code : -# method : SCS-CC2 [TM],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false diff --git a/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat index 3a51c5da..5d9a4be4 100644 --- a/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -10,5 +10,3 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat deleted file mode 100644 index 7a706e69..00000000 --- a/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat b/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index c6ef4328..00000000 --- a/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.6 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.7 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 4cbd5479..03d92141 100644 --- a/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat index 1579fb57..fe8153a5 100644 --- a/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat index e2755b79..56479cbf 100644 --- a/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 0348bf37..00000000 --- a/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.29 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat index 0348bf37..b8baa567 100644 --- a/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.29 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.90 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat index 0f252d5f..f47b583c 100644 --- a/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.02 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.65 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat index 088f080a..2414e28d 100644 --- a/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat index 03786cb4..8f9f34ed 100644 --- a/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat index 7f98178d..67c1b855 100644 --- a/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.43 89.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.43 84.8 0.000 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 83.0 0.007 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.34 91.8 0.048 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 89.0 0.228 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.93 91.3 0.084 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.30 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.31 94.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 96.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 98.2 _ false diff --git a/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat index 02cf79f8..36fd1ef8 100644 --- a/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.43 89.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.43 84.8 0.000 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 83.0 0.007 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.34 91.8 0.048 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 89.0 0.228 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.93 91.3 0.084 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.30 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.31 94.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 96.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 98.2 _ false diff --git a/data/abs/cyclopropenethione_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..97ac8f47 --- /dev/null +++ b/data/abs/cyclopropenethione_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.93 _ _ false diff --git a/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat index b669a1db..fd8cb7cb 100644 --- a/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.93 _ _ false diff --git a/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat index d15e7e2e..fb06c7b3 100644 --- a/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.97 _ _ false diff --git a/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat index d8f23ffd..029f72fd 100644 --- a/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat @@ -8,10 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.41 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.90 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.90 _ _ false diff --git a/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat index 5ef3fed1..87d7ccc0 100644 --- a/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat index 58192ba1..c3192bba 100644 --- a/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.12 _ _ false diff --git a/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cyclopropenethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 58a4ba7d..a1b43d10 100644 --- a/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat index 8fed5442..c30ca9f8 100644 --- a/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false diff --git a/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat index 6458524c..75227960 100644 --- a/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 84.8 0.000 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 83.0 0.007 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 91.8 0.048 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 91.3 0.084 false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 97.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.32 94.5 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 96.5 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 98.2 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.41 89.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.45 84.8 0.000 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 83.0 0.007 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.34 91.8 0.048 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 89.0 0.228 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.92 91.3 0.084 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.28 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.32 94.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 96.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 98.2 _ false diff --git a/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat index 1890fb91..d0ed4c18 100644 --- a/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat index 1b745942..bff52e0d 100644 --- a/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 6ac38119..00000000 --- a/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.13 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false diff --git a/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat index 6ac38119..5a3ff92c 100644 --- a/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.13 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false diff --git a/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat index 257ab55c..4a59f225 100644 --- a/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.64 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.33 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.17 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.17 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat index 66927b5e..063cb118 100644 --- a/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false diff --git a/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat index 62217d60..b8a2d902 100644 --- a/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false diff --git a/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat index edc7fb6c..4492aad3 100644 --- a/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 87.7 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.57 91.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.32 90.8 0.003 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 86.5 0.047 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.96 91.1 0.018 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.00 91.2 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.28 90.8 0.320 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.91 96.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 97.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 98.1 _ false diff --git a/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat index 5bf8fe87..9e39c7c9 100644 --- a/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 87.7 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.57 91.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.32 90.8 0.003 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 86.5 0.047 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.96 91.1 0.018 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.00 91.2 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.28 90.8 0.320 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.91 96.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 97.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 98.1 _ false diff --git a/data/abs/cyclopropenone_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f8277a69 --- /dev/null +++ b/data/abs/cyclopropenone_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.29 _ _ false diff --git a/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat index 7bd46bd7..364556d0 100644 --- a/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.29 _ _ false diff --git a/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat index b098f9bd..50bedad5 100644 --- a/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.31 _ _ false diff --git a/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat index ecb56c0e..43f145ca 100644 --- a/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat @@ -8,14 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.26 _ _ false diff --git a/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat index 2317a130..adddea2a 100644 --- a/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.82 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat index 33046807..80a6819a 100644 --- a/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.97 _ _ false diff --git a/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/cyclopropenone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 2e5d0112..580b1c13 100644 --- a/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat index a69815d8..2cf7f474 100644 --- a/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat index d869ec27..dec0047c 100644 --- a/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat +++ b/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 87.7 0.000 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 91.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 90.8 0.003 false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 86.5 0.047 false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 91.1 0.018 false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 91.2 0.003 false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 90.8 0.320 false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.93 96.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 97.9 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 97.5 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.79 98.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.26 87.7 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.55 91.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.34 90.8 0.003 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 86.5 0.047 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.98 91.1 0.018 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.02 91.2 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.28 90.8 0.320 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.93 96.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 97.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.35 97.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 98.1 _ false diff --git a/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat index 21850090..8285c37e 100644 --- a/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 5549f500..11efdaaf 100644 --- a/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index b5643eef..00000000 --- a/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false diff --git a/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat index b5643eef..33b8a979 100644 --- a/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false diff --git a/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index ff3c74fb..1b5c9a79 100644 --- a/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat index f3b62cd3..94479c43 100644 --- a/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat index c1ccfd03..2ea247b1 100644 --- a/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat b/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat index ba66651c..5d3f6a3e 100644 --- a/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat index 13f86d14..a11529a1 100644 --- a/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat b/data/abs/diacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 60% rename from data/abs/allyl_U-CC3_aug-cc-pVTZ.dat rename to data/abs/diacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat index 9b91d03b..78c8b95d 100644 --- a/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ -# Molecule : Allyl +# Molecule : Diacetylene # Comment : # code : -# method : U-CC3,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 A_2 1 2 B_1 _ 3.48 _ _ false - 1 2 A_2 1 2 A_1 _ 4.97 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat index dac8d017..f161c7cf 100644 --- a/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat index edfbeba2..aa774a4e 100644 --- a/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat b/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat index 98aa26b6..213de4ee 100644 --- a/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.35 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.62 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.79 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false diff --git a/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat index bd3b3f4d..ea5e995f 100644 --- a/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat index 48e1a353..a3e1cdbe 100644 --- a/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat index da501e7c..3b72caee 100644 --- a/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat index 42c5b336..473556ce 100644 --- a/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false diff --git a/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/diacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 74% rename from data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/diacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index c9093367..c3b45922 100644 --- a/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,14 +1,14 @@ # Molecule : Diacetylene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false diff --git a/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f11a0c56..a42a7d31 100644 --- a/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat index 6c78277c..f738f3b1 100644 --- a/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 27d646fd..c26d3126 100644 --- a/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat b/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat index dccfb8f2..26c121bc 100644 --- a/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 94.4 _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 94.1 _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 98.5 _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 94.4 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 98.5 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 98.2 _ false diff --git a/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat index 43f430eb..3cd2f27e 100644 --- a/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.47 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat index 6d502188..62d6445a 100644 --- a/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat b/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat index 63869b39..7a80953b 100644 --- a/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.00 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.97 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/diazirine_CC2_aug-cc-pVTZ.dat b/data/abs/diazirine_CC2_aug-cc-pVTZ.dat index fcf1a389..b6fa2c10 100644 --- a/data/abs/diazirine_CC2_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_CC2_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.81 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false diff --git a/data/abs/diazirine_CC3_aug-cc-pVTZ.dat b/data/abs/diazirine_CC3_aug-cc-pVTZ.dat index ec08c609..33960e1d 100644 --- a/data/abs/diazirine_CC3_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_CC3_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.31 90.9 _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.31 90.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 93.8 0.132 false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 98.8 _ false diff --git a/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/diazirine_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 58% rename from data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat rename to data/abs/diazirine_CCSD(T)(a)_aug-cc-pVTZ.dat index 9f7a5311..7347f283 100644 --- a/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,14 +1,14 @@ -# Molecule : \ce{CCl2} +# Molecule : Diazirine # Comment : # code : -# method : SOS-CC2 [TM],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.67 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.61 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.27 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.59 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false diff --git a/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat index fc6dbcb8..16a35a28 100644 --- a/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.33 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false diff --git a/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat index d3b318cb..ea83ff17 100644 --- a/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false diff --git a/data/abs/diazirine_CCSDT_aug-cc-pVTZ.dat b/data/abs/diazirine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3330df9 --- /dev/null +++ b/data/abs/diazirine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat b/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat index 1df4aa87..49e2b8d9 100644 --- a/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat index e8799126..ee1cccfb 100644 --- a/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.74 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.91 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat index 082a2e4f..cf793e7a 100644 --- a/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.22 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat index 2e78ac0e..7677844b 100644 --- a/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.03 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/diazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 89% rename from data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/diazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index b48848d6..342101d2 100644 --- a/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazirine # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 450fade3..6545184f 100644 --- a/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.58 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.58 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.22 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat index 2b7ace0f..f1c476f0 100644 --- a/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat index 5df25586..e5734053 100644 --- a/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.01 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/data/abs/diazirine_TBE_aug-cc-pVTZ.dat b/data/abs/diazirine_TBE_aug-cc-pVTZ.dat index 2f4194bb..a1ddc7b5 100644 --- a/data/abs/diazirine_TBE_aug-cc-pVTZ.dat +++ b/data/abs/diazirine_TBE_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.09 92.5 0.002 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.27 90.9 _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.44 93.5 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.27 90.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 93.5 0.000 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.03 93.8 0.132 false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 98.8 _ false diff --git a/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat index 5367b5f2..64fb2a68 100644 --- a/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.04 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.29 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.73 _ _ false diff --git a/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat index 7e3e327c..99771bac 100644 --- a/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.04 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.29 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.73 _ _ false diff --git a/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat b/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat index 3730ee8e..914ad8cf 100644 --- a/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat @@ -13,5 +13,5 @@ 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false diff --git a/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat index 8078a8f9..21527204 100644 --- a/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 90.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 93.8 0.016 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 91.4 0.234 false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 98.0 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 98.5 _ false diff --git a/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat index 6853431f..aee1a497 100644 --- a/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 90.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 93.8 0.016 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 91.4 0.234 false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 98.0 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 98.5 _ false diff --git a/data/abs/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c2a1b3c9 --- /dev/null +++ b/data/abs/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat b/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat index c4c39c28..5f3a5a85 100644 --- a/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -14,4 +14,3 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.82 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false diff --git a/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat deleted file mode 100644 index 6ae71190..00000000 --- a/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat b/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 6d0fb89b..00000000 --- a/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.8 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.82 _ _ false diff --git a/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 9c112b2d..72a07d86 100644 --- a/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat b/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat index bc47e3df..f5196e91 100644 --- a/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat +++ b/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.016 false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.210 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.234 false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false diff --git a/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat index 9bb732f7..44a57f15 100644 --- a/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat +++ b/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ 0.002 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 _ 0.026 false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 93.1 0.002 false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 91.4 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 93.3 0.026 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 98.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 98.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.4 _ false diff --git a/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 75% rename from data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat rename to data/abs/difluorodiazirine_CCSD(T)(a)_aug-cc-pVTZ.dat index f3677684..a4bfe207 100644 --- a/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/difluorodiazirine_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,13 +1,13 @@ # Molecule : Difluorodiazirine # Comment : # code : -# method : CCSDT,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.55 _ _ false diff --git a/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/difluorodiazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index ef5f7ae5..4709d594 100644 --- a/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/difluorodiazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Difluorodiazirine # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat index c8004a48..74191700 100644 --- a/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat +++ b/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 93.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 93.1 0.002 false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 91.4 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 93.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 93.3 0.026 false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 98.2 _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 98.9 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 98.4 _ false diff --git a/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat index 704d949e..beae4d95 100644 --- a/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,13 +9,13 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.99 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.81 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.69 _ _ false diff --git a/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat index fb793ce8..22d2f585 100644 --- a/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -9,13 +9,13 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.99 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.81 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.69 _ _ false diff --git a/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat index 7432d529..2b926ab9 100644 --- a/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 92.2 _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 82.9 0.458 false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 92.8 0.296 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 87.4 0.000 false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 99.3 _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 98.4 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 98.8 _ false diff --git a/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat b/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat index f02a84ea..993eda8e 100644 --- a/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 92.2 _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 82.9 0.458 false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 92.8 0.296 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 87.4 0.000 false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 99.3 _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 98.4 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 98.8 _ false diff --git a/data/abs/dinitrogen_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7d5aaff6 --- /dev/null +++ b/data/abs/dinitrogen_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.03 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.30 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.50 _ _ false diff --git a/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat index e91da60a..9f4eb100 100644 --- a/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -14,3 +14,4 @@ 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.16 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.53 _ _ false diff --git a/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 813d6417..00000000 --- a/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat b/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 4f227666..00000000 --- a/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/dinitrogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/dinitrogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index fbf67ea5..01d28770 100644 --- a/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/dinitrogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat b/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat index 17e240fa..f61a4f06 100644 --- a/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat +++ b/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 92.2 _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.458 false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 92.8 0.296 false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false diff --git a/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat index 25b54945..919cd5d1 100644 --- a/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat index 015103d3..def1d644 100644 --- a/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat index d88e714a..38caee9b 100644 --- a/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false - 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.14 _ _ false - 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.88 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.14 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat index b92227dc..7e0dc96f 100644 --- a/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false - 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false - 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false diff --git a/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat b/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat index 7b335fe7..9bef8525 100644 --- a/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.49 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.49 _ _ false diff --git a/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat index 0825d082..6babca8b 100644 --- a/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.23 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.23 _ _ false diff --git a/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat index 1890a095..2572a92a 100644 --- a/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.17 _ _ false diff --git a/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat index c448932a..5ca49af3 100644 --- a/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.17 _ _ false diff --git a/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat index 2f5d307a..ae01343c 100644 --- a/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false - 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false diff --git a/data/abs/ethylene_CC3_6-31+G(d)_double.dat b/data/abs/ethylene_CC3_6-31+G(d)_double.dat index b9139f87..11a22e61 100644 --- a/data/abs/ethylene_CC3_6-31+G(d)_double.dat +++ b/data/abs/ethylene_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.82 4 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.82 4 _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat b/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat index ec4dd176..2a1a0b1a 100644 --- a/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 15 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.57 15 _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat b/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat index f204b61c..ee017e52 100644 --- a/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat +++ b/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.06 61 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.06 61 _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/data/abs/ethylene_CC3_aug-cc-pVTZ.dat index 83ae0818..1a35219f 100644 --- a/data/abs/ethylene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/ethylene_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 95.1 0.078 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 95.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 99.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 98.5 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat index b3a8d35e..b59b6d0e 100644 --- a/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false - 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 95.1 0.078 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 95.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 99.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 98.5 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat b/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat index 272c4b64..45df7be0 100644 --- a/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 20 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.42 20.0 _ false diff --git a/data/abs/ch_U-CC3_aug-cc-pVTZ.dat b/data/abs/ethylene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 53% rename from data/abs/ch_U-CC3_aug-cc-pVTZ.dat rename to data/abs/ethylene_CCSD(T)(a)_aug-cc-pVTZ.dat index 6dabdaf1..17429920 100644 --- a/data/abs/ch_U-CC3_aug-cc-pVTZ.dat +++ b/data/abs/ethylene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,13 +1,13 @@ -# Molecule : \ce{CH} +# Molecule : Ethylene # Comment : # code : -# method : U-CC3,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 \Pi 1 2 \Delta _ 3.11 _ _ false - 1 2 \Pi 1 2 \Sigma^- _ 3.61 _ _ false - 1 2 \Pi 1 2 \Sigma^+ _ 4.45 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false diff --git a/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat b/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat index 22e54793..5cb896d3 100644 --- a/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat +++ b/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.39 _ _ false diff --git a/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat b/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat index 7de766bc..25ddb7e4 100644 --- a/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat +++ b/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.39 _ _ false diff --git a/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat index 411fba71..6247a1a5 100644 --- a/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.07 _ _ false diff --git a/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 006259f1..00000000 --- a/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false diff --git a/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat b/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat index 709242f0..68ef60cb 100644 --- a/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.50 _ _ false diff --git a/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat index 167a9d31..b11d3453 100644 --- a/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.20 _ _ false diff --git a/data/abs/ethylene_FCI_6-31+G(d)_double.dat b/data/abs/ethylene_FCI_6-31+G(d)_double.dat index 1a82ee07..45f99c11 100644 --- a/data/abs/ethylene_FCI_6-31+G(d)_double.dat +++ b/data/abs/ethylene_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.38 _ _ false diff --git a/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat b/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat index 950d1515..d262ac8c 100644 --- a/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat +++ b/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.07 _ _ false diff --git a/data/abs/ethylene_FCI_aug-cc-pVTZ.dat b/data/abs/ethylene_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 86569e3e..00000000 --- a/data/abs/ethylene_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) $^f$ _ _ false - 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) $^f$ _ _ false - 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) $^f$ _ _ false diff --git a/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat b/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat index 067ac2a1..f121efc9 100644 --- a/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat +++ b/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.51 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.51 _ _ false diff --git a/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat index 9ad2ad9e..45569055 100644 --- a/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.26 _ _ false diff --git a/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat index 646a5005..b0c437ee 100644 --- a/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.21 _ _ false diff --git a/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat index 81d34a72..d506c54d 100644 --- a/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.21 _ _ false diff --git a/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat index ca92804a..bf03ad6f 100644 --- a/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 14.35 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 14.35 _ _ false diff --git a/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat index fe94b8da..74fb7089 100644 --- a/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.42 _ _ false diff --git a/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 2bb2f542..4feebcc2 100644 --- a/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.04 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.04 _ _ false diff --git a/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat index 77006698..f0698758 100644 --- a/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.11 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.11 _ _ false diff --git a/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat index 7f0cefbf..5f67ec25 100644 --- a/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.57 _ _ false diff --git a/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 97aa2afe..66533538 100644 --- a/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.33 _ _ false diff --git a/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 34651b2a..e069acb6 100644 --- a/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.26 _ _ false diff --git a/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 5a08da8e..a4d23160 100644 --- a/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.26 _ _ false diff --git a/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/ethylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/ethylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 189bb6b4..0ca19635 100644 --- a/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/ethylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/ethylene_TBE_aug-cc-pVTZ.dat b/data/abs/ethylene_TBE_aug-cc-pVTZ.dat index 02b23d55..dee6996a 100644 --- a/data/abs/ethylene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/ethylene_TBE_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false - 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.07 95.3 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.39 95.1 0.078 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.93 95.8 0.346 false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 95.3 _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 98.5 _ false 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false diff --git a/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat b/data/abs/ethylene_TBE_aug-cc-pVTZ_double.dat similarity index 75% rename from data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat rename to data/abs/ethylene_TBE_aug-cc-pVTZ_double.dat index 09aa1147..0dc90565 100644 --- a/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat +++ b/data/abs/ethylene_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Ethylene # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 12.92 20.0 _ false diff --git a/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat b/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat index ca1249e5..5fa4e155 100644 --- a/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.50 _ _ false diff --git a/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat index 032d457e..75c3dd67 100644 --- a/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.25 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.25 _ _ false diff --git a/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat index eb1f5f2b..36c8dafe 100644 --- a/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.20 _ _ false diff --git a/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 349d99aa..ad07a935 100644 --- a/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.20 _ _ false diff --git a/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 71923307..5e332d63 100644 --- a/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.39 _ _ false diff --git a/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 0baaf457..f08b4fe4 100644 --- a/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.39 _ _ false diff --git a/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat index 5724b6fe..bd0df9b2 100644 --- a/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.91 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.36 _ _ false diff --git a/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat index dce40266..adca9f40 100644 --- a/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.91 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.36 _ _ false diff --git a/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index 8973b88e..690ca01c 100644 --- a/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.32 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.32 _ _ false diff --git a/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 1d87da9c..b22df003 100644 --- a/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.32 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.32 _ _ false diff --git a/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat index f372faeb..74c4759f 100644 --- a/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.80 _ _ false diff --git a/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat index 6da63c77..c9543e1f 100644 --- a/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.38 _ _ false diff --git a/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat index a2ffa31b..047bf1fe 100644 --- a/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.26 _ _ false diff --git a/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat index 0b73167d..9b7a9b89 100644 --- a/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.27 _ _ false diff --git a/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat index ac23749e..69ccaabc 100644 --- a/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.32 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.52 _ _ false diff --git a/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat index 15b33705..b12bfe6a 100644 --- a/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.32 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.52 _ _ false diff --git a/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat b/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat index bfc31348..9ad22f88 100644 --- a/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.49 5 _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.49 5 _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat index 48bdd3af..cc28f9c0 100644 --- a/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.22 4 _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.22 4 _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat index 3d2ba45c..51616261 100644 --- a/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat +++ b/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.19 34 _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.19 34 _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat index 70971ded..d6e96b43 100644 --- a/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.97 91.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 91.7 0.021 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 92.4 0.037 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 91.9 0.052 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 91.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.19 90.8 0.001 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 90.4 0.135 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 98.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 99.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 97.1 _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 97.4 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.41 97.9 _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat index 9583bb4a..3807e34f 100644 --- a/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.97 91.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 91.7 0.021 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 92.4 0.037 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 91.9 0.052 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 91.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.19 90.8 0.001 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 90.4 0.135 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 98.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 99.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 97.1 _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 97.4 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.41 97.9 _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat index 5571a2e0..ee48a0ba 100644 --- a/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.20 5 _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.20 5.0 _ false diff --git a/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 57% rename from data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat index 35dca4f1..709948f7 100644 --- a/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,17 +1,17 @@ -# Molecule : Acetone +# Molecule : Formaldehyde # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.20 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false diff --git a/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index a4d1eef6..d59a9706 100644 --- a/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 4c659d8e..627248ff 100644 --- a/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat b/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat index 20d9ffb8..839c3149 100644 --- a/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.86 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat b/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat index 59ccf36c..a8c7b910 100644 --- a/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.87 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat index e075f9b3..b2723eed 100644 --- a/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.44 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.44 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 2744986f..00000000 --- a/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.18 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat b/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat index 8a2bc45c..b810e393 100644 --- a/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.10 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.10 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat index 7a1cee25..921116a9 100644 --- a/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.78 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.78 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat index 20adec6e..1c6ebb27 100644 --- a/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat +++ b/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.80 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 08aaca91..f4ed96d6 100644 --- a/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.16 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.49 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.02 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.40 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat index 4f310d84..a64480f7 100644 --- a/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat +++ b/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.79 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.79 _ _ false diff --git a/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat index b7352f73..95e5225e 100644 --- a/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.28 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.08 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.09 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.43 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.43 _ _ false diff --git a/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 953e036b..9e1969da 100644 --- a/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.38 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.66 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.57 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.57 _ _ false diff --git a/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat b/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat index 046dda2d..4afbe6f1 100644 --- a/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.86 _ _ false diff --git a/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat index 56076b8e..d9c8ea0a 100644 --- a/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat +++ b/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.45 _ _ false diff --git a/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat b/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index af3c26e6..00000000 --- a/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.13 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.67 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false diff --git a/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat index a5d0424e..134628c1 100644 --- a/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.86 _ _ false diff --git a/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat index 91935e56..e8370c17 100644 --- a/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.45 _ _ false diff --git a/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat index 4531c699..3153df28 100644 --- a/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.34 _ _ false diff --git a/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat index b20905c3..53f1abae 100644 --- a/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.35 _ _ false diff --git a/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat index 094db404..cceee749 100644 --- a/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.84 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.84 _ _ false diff --git a/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat index 230c9767..8487fa00 100644 --- a/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.37 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.37 _ _ false diff --git a/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat index 946e3d4e..4d66dc4d 100644 --- a/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.25 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.25 _ _ false diff --git a/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat index 497570a8..bb387335 100644 --- a/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.26 _ _ false diff --git a/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat index 7054d354..7a5a6aec 100644 --- a/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.87 _ _ false diff --git a/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat index 9403a655..ee590142 100644 --- a/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.40 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.40 _ _ false diff --git a/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat index a0bdca2c..f7f43087 100644 --- a/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.29 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.29 _ _ false diff --git a/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat index 6cf388b6..89331262 100644 --- a/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.30 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.30 _ _ false diff --git a/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 98% rename from data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 15fb032a..c99cc353 100644 --- a/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 8da9cc67..074edf85 100644 --- a/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.91 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.08 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.98 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.36 _ _ false diff --git a/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat b/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat index da7b0f9c..eb0356d9 100644 --- a/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat +++ b/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 91.5 _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.22 90.8 0.001 false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.22 90.8 0.001 false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 99.0 _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 97.1 _ false 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 97.4 _ false 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.10 97.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.42 97.9 _ false diff --git a/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_TBE_aug-cc-pVTZ_double.dat similarity index 78% rename from data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat rename to data/abs/formaldehyde_TBE_aug-cc-pVTZ_double.dat index 0df8a2b5..5ae64c7a 100644 --- a/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat +++ b/data/abs/formaldehyde_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Formaldehyde # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.35 5.0 _ false diff --git a/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat index 76832d15..13138acb 100644 --- a/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat +++ b/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.87 _ _ false diff --git a/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat index 0e1dcb4c..9bb23b94 100644 --- a/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.47 _ _ false diff --git a/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat index ccb72662..613b7045 100644 --- a/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.34 _ _ false diff --git a/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat index 73b87c6a..cdecf862 100644 --- a/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.36 _ _ false diff --git a/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index ba731976..5ed51de7 100644 --- a/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -9,8 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat index 1aa4d10a..926c92e3 100644 --- a/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,8 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.73 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.47 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false diff --git a/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat index a29715b9..b7354ea1 100644 --- a/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false diff --git a/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index 588ead63..8a683ba9 100644 --- a/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -9,8 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/data/abs/formamide_CC2_aug-cc-pVTZ.dat index 086a5b8c..f05ffb59 100644 --- a/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -9,8 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index 2a92fd44..c21d4166 100644 --- a/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/data/abs/formamide_CC3_aug-cc-pVDZ.dat index 2d9696b0..6385936b 100644 --- a/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/data/abs/formamide_CC3_aug-cc-pVQZ.dat b/data/abs/formamide_CC3_aug-cc-pVQZ.dat index f36422c5..47a24567 100644 --- a/data/abs/formamide_CC3_aug-cc-pVQZ.dat +++ b/data/abs/formamide_CC3_aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/data/abs/formamide_CC3_aug-cc-pVTZ.dat index b1d22c6d..af9a0d22 100644 --- a/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 90.8 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.74 88.6 0.001 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.40 89.6 0.111 true + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 89.3 0.251 true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 98.2 _ false diff --git a/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat b/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat index 6a2ae6a9..92cdfcc7 100644 --- a/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat @@ -8,6 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 90.8 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.74 88.6 0.001 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.40 89.6 0.111 true + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 89.3 0.251 true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 98.2 _ false diff --git a/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/formamide_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 79% rename from data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat rename to data/abs/formamide_CCSD(T)(a)_aug-cc-pVTZ.dat index 6787fe0b..1cb3cc76 100644 --- a/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/data/abs/formamide_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{HPO} +# Molecule : Formamide # Comment : # code : -# method : SOS-CC2 [TM],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false diff --git a/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat index 519f18db..706a494c 100644 --- a/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,6 +9,3 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true diff --git a/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 4b0bc405..7838b439 100644 --- a/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -9,6 +9,3 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true diff --git a/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index 831c4f93..3c13fe29 100644 --- a/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat index 452802dc..48f9fe07 100644 --- a/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.74 _ _ true diff --git a/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index 52eb090b..d7cc6578 100644 --- a/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -9,8 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index 0c0febf9..6ae6598f 100644 --- a/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -9,8 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false diff --git a/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index 021b1892..3795a461 100644 --- a/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/data/abs/formamide_FCI_aug-cc-pVDZ.dat b/data/abs/formamide_FCI_aug-cc-pVDZ.dat index 4ff23911..54b21782 100644 --- a/data/abs/formamide_FCI_aug-cc-pVDZ.dat +++ b/data/abs/formamide_FCI_aug-cc-pVDZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/data/abs/formamide_FCI_aug-cc-pVTZ.dat b/data/abs/formamide_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 3a2eff87..00000000 --- a/data/abs/formamide_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false diff --git a/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/formamide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 95% rename from data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/formamide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 7a875a63..4678806e 100644 --- a/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/formamide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat index c094812a..14fadb42 100644 --- a/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -9,6 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/data/abs/formamide_TBE(Full)_CBS.dat b/data/abs/formamide_TBE(Full)_CBS.dat index 65fb616e..86aea11a 100644 --- a/data/abs/formamide_TBE(Full)_CBS.dat +++ b/data/abs/formamide_TBE(Full)_CBS.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/data/abs/formamide_TBE_aug-cc-pVTZ.dat b/data/abs/formamide_TBE_aug-cc-pVTZ.dat index 5f81c3f6..c4ecde18 100644 --- a/data/abs/formamide_TBE_aug-cc-pVTZ.dat +++ b/data/abs/formamide_TBE_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true - 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/data/abs/formamide_exp.dat b/data/abs/formamide_exp.dat index 4f3aa96c..127be3c9 100644 --- a/data/abs/formamide_exp.dat +++ b/data/abs/formamide_exp.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true diff --git a/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat b/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat index 1c4450ea..40e803a1 100644 --- a/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat +++ b/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ 0.001 false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 91.2 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.62 98.0 0.001 false diff --git a/data/abs/formylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/formylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..69ec8a5a --- /dev/null +++ b/data/abs/formylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ _ false diff --git a/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat index dae9fee2..09838b9e 100644 --- a/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/formylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index fb95194b..aef358a9 100644 --- a/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/formylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formylfluoride # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index f13eb356..71e097c7 100644 --- a/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false diff --git a/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat b/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat index 3fec94b4..50a47733 100644 --- a/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat +++ b/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.96 91.2 _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.73 97.9 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 98.0 0.001 false diff --git a/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat b/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat index 6bf51254..ab478040 100644 --- a/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.61 _ _ false diff --git a/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat index 3ae8d709..3efee58a 100644 --- a/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.61 _ _ false diff --git a/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 216117bd..00000000 --- a/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.19 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.53 _ _ false diff --git a/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat index 216117bd..08ed3b03 100644 --- a/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.19 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.53 _ _ false diff --git a/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat index 2cdbf78a..9ae18648 100644 --- a/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.95 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.49 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.89 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.49 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false diff --git a/data/abs/furan_CC2_aug-cc-pVTZ.dat b/data/abs/furan_CC2_aug-cc-pVTZ.dat index 3019209a..b58d2d8e 100644 --- a/data/abs/furan_CC2_aug-cc-pVTZ.dat +++ b/data/abs/furan_CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.55 _ _ false diff --git a/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat b/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat index b426a2d0..bd49825c 100644 --- a/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.55 _ _ false diff --git a/data/abs/furan_CC3_aug-cc-pVTZ.dat b/data/abs/furan_CC3_aug-cc-pVTZ.dat index a20e03a8..cb6a11aa 100644 --- a/data/abs/furan_CC3_aug-cc-pVTZ.dat +++ b/data/abs/furan_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.23 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.08 93.8 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 93.0 0.163 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 92.4 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.63 93.9 0.038 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.80 93.6 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.23 93.5 0.007 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.02 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.59 97.9 _ false diff --git a/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat b/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat index 3cb11bdc..41ae7780 100644 --- a/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.23 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.08 93.8 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 93.0 0.163 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 92.4 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.63 93.9 0.038 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.80 93.6 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.23 93.5 0.007 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.02 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.59 97.9 _ false diff --git a/data/abs/furan_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/furan_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4adff9d5 --- /dev/null +++ b/data/abs/furan_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Furan +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false diff --git a/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat index c0434cf4..2f1ea739 100644 --- a/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.10 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false diff --git a/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat index f3c611b9..b30f1b77 100644 --- a/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false diff --git a/data/abs/furan_CCSDT_aug-cc-pVTZ.dat b/data/abs/furan_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 5c1b5055..00000000 --- a/data/abs/furan_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Furan -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/furan_CCSD_aug-cc-pVTZ.dat b/data/abs/furan_CCSD_aug-cc-pVTZ.dat index 8f6f6b22..12e0a57e 100644 --- a/data/abs/furan_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/furan_CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false diff --git a/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat b/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat index d77a4016..02279f3f 100644 --- a/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.01 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.13 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false diff --git a/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/furan_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/furan_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 3f67ee28..f3091412 100644 --- a/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/furan_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Furan # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat index 96569637..2f3e31c3 100644 --- a/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.73 _ _ false diff --git a/data/abs/furan_TBE_aug-cc-pVTZ.dat b/data/abs/furan_TBE_aug-cc-pVTZ.dat index fddc5b7a..45dcd6bf 100644 --- a/data/abs/furan_TBE_aug-cc-pVTZ.dat +++ b/data/abs/furan_TBE_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 93.8 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 93.0 0.163 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 93.9 0.038 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 93.6 _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 93.5 0.008 false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 98.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 97.9 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 97.9 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.09 93.8 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 93.0 0.163 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 92.4 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.64 93.9 0.038 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.81 93.6 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.24 93.5 0.007 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.02 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.59 97.9 _ false diff --git a/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat b/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat index 72f36e02..1c7ce801 100644 --- a/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.18 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat index 3e91462b..077279d8 100644 --- a/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.18 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 812df1a3..00000000 --- a/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat index 812df1a3..560d8e38 100644 --- a/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat index b06c4ee5..16329047 100644 --- a/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,11 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.86 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.26 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false diff --git a/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e3672e73 --- /dev/null +++ b/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.26 _ _ false diff --git a/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat b/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat index 17434ab5..e4df1c45 100644 --- a/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.58 _ _ false diff --git a/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat index 7ddb0c77..416c0a09 100644 --- a/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.47 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.47 _ _ false diff --git a/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat index 0045a43a..623899d4 100644 --- a/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.43 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.43 _ _ false diff --git a/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat index afb6b1a5..72007b6d 100644 --- a/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.42 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.42 _ _ false diff --git a/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat index bc90f16f..24f33373 100644 --- a/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat index 54d9245e..cd4ef7c3 100644 --- a/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/data/abs/glyoxal_CC3_6-31+G(d)_double.dat index 205b21fa..0dbd5742 100644 --- a/data/abs/glyoxal_CC3_6-31+G(d)_double.dat +++ b/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.74 0 _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat index cbc6fbe8..43904efd 100644 --- a/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.70 1 _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat b/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat index 78f34396..5b5d029f 100644 --- a/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat +++ b/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.76 1 _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat b/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat index 9001515f..f8865885 100644 --- a/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.88 91.0 0.000 false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.27 88.3 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.76 0.5 0.000 false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.58 83.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.67 91.7 0.095 false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.49 97.6 _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.90 97.4 _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 98.5 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 98.8 _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat index 518bdfc1..b36adab2 100644 --- a/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat @@ -8,11 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.88 91.0 0.000 false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.27 88.3 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.76 0.5 0.000 false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.58 83.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.67 91.7 0.095 false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.49 97.6 _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.90 97.4 _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 98.5 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 98.8 _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat index 2017127c..61ab2d8e 100644 --- a/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.76 0.5 0.000 false diff --git a/data/abs/glyoxal_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/glyoxal_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8348271f --- /dev/null +++ b/data/abs/glyoxal_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.71 _ _ false diff --git a/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat index 41f4e842..6f2d6074 100644 --- a/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.92 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.71 _ _ false diff --git a/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat index 0da7b984..0a70cda5 100644 --- a/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 7.26 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.74 _ _ false diff --git a/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..a3fe489c --- /dev/null +++ b/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 7.26 _ _ false diff --git a/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat b/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat index 07ce657f..1cf6f234 100644 --- a/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.24 _ _ false diff --git a/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat index 93b7382e..8a95a6b2 100644 --- a/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.22 _ _ false diff --git a/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat b/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat index 97e3b467..24f19c42 100644 --- a/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat @@ -8,12 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true - 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.35 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.69 _ _ false diff --git a/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat index 17c9b132..9461ef9d 100644 --- a/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat +++ b/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.35 _ _ false diff --git a/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat b/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat index 825e052d..d433cb4c 100644 --- a/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.12 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.84 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.56 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.23 _ _ false diff --git a/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat b/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat index 9bff2d3c..49533fd7 100644 --- a/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.01 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false diff --git a/data/abs/glyoxal_FCI_6-31+G(d)_double.dat b/data/abs/glyoxal_FCI_6-31+G(d)_double.dat index 56752684..53584c1d 100644 --- a/data/abs/glyoxal_FCI_6-31+G(d)_double.dat +++ b/data/abs/glyoxal_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.60 _ _ false diff --git a/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat index 5c0d99e1..8225fa08 100644 --- a/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat +++ b/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.48 _ _ false diff --git a/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat b/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat deleted file mode 100644 index 70841654..00000000 --- a/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : MOLPRO -# method : NEVPT2,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true - 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.99 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.33 _ _ false diff --git a/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat index 0ddb370f..f06b4ee2 100644 --- a/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.66 _ _ false diff --git a/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat index 1069b111..b212f573 100644 --- a/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.56 _ _ false diff --git a/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat index ac95107b..93d36556 100644 --- a/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.52 _ _ false diff --git a/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat index 20588e41..d357150a 100644 --- a/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.52 _ _ false diff --git a/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat index 82d8700f..102c2ebd 100644 --- a/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.68 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.68 _ _ false diff --git a/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat index cd477f08..718650d7 100644 --- a/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.58 _ _ false diff --git a/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat index 6053c659..c92c473d 100644 --- a/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.55 _ _ false diff --git a/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat index e251ae40..8669edd7 100644 --- a/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.55 _ _ false diff --git a/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/glyoxal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/glyoxal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 7ca8b3d1..63dcca3a 100644 --- a/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat index 6dd0bbe0..255f31c4 100644 --- a/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.86 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.94 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.44 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat b/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat index 56175993..e34fda00 100644 --- a/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false - 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true - 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false - 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false - 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.89 97.4 _ false - 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 98.5 _ false - 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 98.8 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.88 91.0 0.000 false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.24 88.3 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.61 0.5 0.000 false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.57 83.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.71 91.7 0.095 false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.49 97.6 _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.89 97.4 _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 98.5 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 98.8 _ false diff --git a/data/abs/ph2_TBE_aug-cc-pVTZ.dat b/data/abs/glyoxal_TBE_aug-cc-pVTZ_double.dat similarity index 75% rename from data/abs/ph2_TBE_aug-cc-pVTZ.dat rename to data/abs/glyoxal_TBE_aug-cc-pVTZ_double.dat index cf6dd09c..bf115faa 100644 --- a/data/abs/ph2_TBE_aug-cc-pVTZ.dat +++ b/data/abs/glyoxal_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{PH2} +# Molecule : Glyoxal # Comment : # code : # method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 B_1 1 2 A_1 _ 2.77 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.61 0.5 0.000 false diff --git a/data/abs/hccl_CC3_aug-cc-pVTZ.dat b/data/abs/hccl_CC3_aug-cc-pVTZ.dat index 2b54f211..fea7abe3 100644 --- a/data/abs/hccl_CC3_aug-cc-pVTZ.dat +++ b/data/abs/hccl_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.97 _ 0.003 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.97 94.5 0.003 false diff --git a/data/abs/hccl_FCI_aug-cc-pVTZ.dat b/data/abs/hccl_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 83% rename from data/abs/hccl_FCI_aug-cc-pVTZ.dat rename to data/abs/hccl_CCSD(T)(a)_aug-cc-pVTZ.dat index 5f6cb6ca..7cc841ca 100644 --- a/data/abs/hccl_FCI_aug-cc-pVTZ.dat +++ b/data/abs/hccl_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : \ce{HCCl} # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 5b1b1b2f..00000000 --- a/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# Comment : -# code : -# method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.01 _ _ false diff --git a/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat deleted file mode 100644 index b1da031f..00000000 --- a/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# Comment : -# code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.88 _ _ false diff --git a/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 2b11df94..00000000 --- a/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# Comment : -# code : -# method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.01 _ _ false diff --git a/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/hccl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 0e8af554..1cc2aa6b 100644 --- a/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/hccl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCCl} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 74c66156..00000000 --- a/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# Comment : -# code : -# method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.06 _ _ false diff --git a/data/abs/hccl_TBE_aug-cc-pVTZ.dat b/data/abs/hccl_TBE_aug-cc-pVTZ.dat index b2bac77c..c5f2ced8 100644 --- a/data/abs/hccl_TBE_aug-cc-pVTZ.dat +++ b/data/abs/hccl_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.98 94.5 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.98 94.5 0.003 false diff --git a/data/abs/hcf_CC3_aug-cc-pVTZ.dat b/data/abs/hcf_CC3_aug-cc-pVTZ.dat index 853ede1e..d2f7a5c2 100644 --- a/data/abs/hcf_CC3_aug-cc-pVTZ.dat +++ b/data/abs/hcf_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ 0.006 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 95.4 0.006 false diff --git a/data/abs/hcf_FCI_aug-cc-pVTZ.dat b/data/abs/hcf_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 82% rename from data/abs/hcf_FCI_aug-cc-pVTZ.dat rename to data/abs/hcf_CCSD(T)(a)_aug-cc-pVTZ.dat index 88934964..3d2c05a3 100644 --- a/data/abs/hcf_FCI_aug-cc-pVTZ.dat +++ b/data/abs/hcf_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : \ce{HCF} # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 7be18c47..00000000 --- a/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# Comment : -# code : -# method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat deleted file mode 100644 index b8ee7dd2..00000000 --- a/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# Comment : -# code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.38 _ _ false diff --git a/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hcf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/hcf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index bdae8029..db3ffcc7 100644 --- a/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/hcf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCF} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index c74c1f22..00000000 --- a/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# Comment : -# code : -# method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/data/abs/hcf_TBE_aug-cc-pVTZ.dat b/data/abs/hcf_TBE_aug-cc-pVTZ.dat index 029ce620..47ca26af 100644 --- a/data/abs/hcf_TBE_aug-cc-pVTZ.dat +++ b/data/abs/hcf_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 95.4 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 95.4 0.006 false diff --git a/data/abs/hcp_CC3_aug-cc-pVTZ.dat b/data/abs/hcp_CC3_aug-cc-pVTZ.dat index 4d181779..e98919c3 100644 --- a/data/abs/hcp_CC3_aug-cc-pVTZ.dat +++ b/data/abs/hcp_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 94.9 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 94.0 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 98.9 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 98.8 _ false diff --git a/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/hcp_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 61% rename from data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat rename to data/abs/hcp_CCSD(T)(a)_aug-cc-pVTZ.dat index 5db8de82..c3d7aae1 100644 --- a/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat +++ b/data/abs/hcp_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,13 +1,12 @@ # Molecule : \ce{HCP} # Comment : # code : -# method : CCSDTQ,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false diff --git a/data/abs/hcp_FCI_aug-cc-pVTZ.dat b/data/abs/hcp_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index dbc95c12..00000000 --- a/data/abs/hcp_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index e75eab89..00000000 --- a/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat deleted file mode 100644 index b738e95e..00000000 --- a/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 992349d9..00000000 --- a/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/hcp_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 92e85485..b6935ee8 100644 --- a/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/hcp_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCP} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 717448c7..00000000 --- a/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ea54dfd9 --- /dev/null +++ b/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.53 _ _ true diff --git a/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..55eb062d --- /dev/null +++ b/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true diff --git a/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0ee0f257 --- /dev/null +++ b/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 4.66 _ _ true diff --git a/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat b/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat index 3d12c3c4..6e0054ec 100644 --- a/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.62 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.62 _ _ false diff --git a/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat index 0aa07922..dfa37938 100644 --- a/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.61 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.61 _ _ false diff --git a/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat index b457caf9..0a7c0c1a 100644 --- a/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat index 0a941de3..3eab89a1 100644 --- a/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/data/abs/hexatriene_CC2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..37c8341c --- /dev/null +++ b/data/abs/hexatriene_CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.46 _ _ true diff --git a/data/abs/hexatriene_CC3_6-31+G(d)_double.dat b/data/abs/hexatriene_CC3_6-31+G(d)_double.dat index 3070406c..5262e45f 100644 --- a/data/abs/hexatriene_CC3_6-31+G(d)_double.dat +++ b/data/abs/hexatriene_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.78 65 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat b/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat index bc187d6c..062f67fa 100644 --- a/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.77 67 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/data/abs/hexatriene_CC3_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..5dc3cb73 --- /dev/null +++ b/data/abs/hexatriene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.75 65.3 _ true diff --git a/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3b39327 --- /dev/null +++ b/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.79 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false diff --git a/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..cca8602d --- /dev/null +++ b/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.27 _ _ true diff --git a/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..762b85fb --- /dev/null +++ b/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.14 _ _ true diff --git a/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..084b79d7 --- /dev/null +++ b/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.91 _ _ true diff --git a/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat b/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat index 04b43344..bf7ac034 100644 --- a/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ffdb5eb4 --- /dev/null +++ b/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.57 _ _ true diff --git a/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d5c58659 --- /dev/null +++ b/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.77 _ _ true diff --git a/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..5b4b8199 --- /dev/null +++ b/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.65 _ _ true diff --git a/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat index f5b9b87f..eee2674e 100644 --- a/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat index 727c9fe7..a1f8d25f 100644 --- a/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.66 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat index b6d53808..7c67b2ef 100644 --- a/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat index c020ff47..0ef3bc8b 100644 --- a/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat index 8b38ec6b..af64b41b 100644 --- a/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.70 _ _ false diff --git a/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 30707d82..438a893c 100644 --- a/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.69 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.69 _ _ false diff --git a/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat index da923e51..31a2f46a 100644 --- a/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 5873e25a..883f1b9d 100644 --- a/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..17cc4b28 --- /dev/null +++ b/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true diff --git a/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 2dc11390..21e58bdd 100644 --- a/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hexatriene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..69325739 --- /dev/null +++ b/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-ADC(2) [QC],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.68 _ _ true diff --git a/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat similarity index 72% rename from data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat index 0c11b178..0c99cee5 100644 --- a/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{HCF} +# Molecule : Hexatriene # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.84 _ _ true diff --git a/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..40904cc8 --- /dev/null +++ b/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.82 _ _ true diff --git a/data/abs/hexatriene_TBE_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..347c354f --- /dev/null +++ b/data/abs/hexatriene_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.62 65.3 _ true diff --git a/data/abs/hpo_CC3_aug-cc-pVTZ.dat b/data/abs/hpo_CC3_aug-cc-pVTZ.dat index d02e1a5a..78a2d96f 100644 --- a/data/abs/hpo_CC3_aug-cc-pVTZ.dat +++ b/data/abs/hpo_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 _ 0.003 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 90.9 0.003 false diff --git a/data/abs/hpo_FCI_aug-cc-pVTZ.dat b/data/abs/hpo_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 82% rename from data/abs/hpo_FCI_aug-cc-pVTZ.dat rename to data/abs/hpo_CCSD(T)(a)_aug-cc-pVTZ.dat index 37d8f928..640c0ace 100644 --- a/data/abs/hpo_FCI_aug-cc-pVTZ.dat +++ b/data/abs/hpo_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : \ce{HPO} # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hpo_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/hpo_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 7e2e679b..54388eec 100644 --- a/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/hpo_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPO} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/hpo_TBE_aug-cc-pVTZ.dat b/data/abs/hpo_TBE_aug-cc-pVTZ.dat index 58a9926d..3dd6c89b 100644 --- a/data/abs/hpo_TBE_aug-cc-pVTZ.dat +++ b/data/abs/hpo_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 90.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 90.9 0.003 false diff --git a/data/abs/hps_CC3_aug-cc-pVTZ.dat b/data/abs/hps_CC3_aug-cc-pVTZ.dat index 10d8c807..e422996b 100644 --- a/data/abs/hps_CC3_aug-cc-pVTZ.dat +++ b/data/abs/hps_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ 0.001 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 90.3 0.001 false diff --git a/data/abs/hps_FCI_aug-cc-pVTZ.dat b/data/abs/hps_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 91% rename from data/abs/hps_FCI_aug-cc-pVTZ.dat rename to data/abs/hps_CCSD(T)(a)_aug-cc-pVTZ.dat index a428c941..cae92532 100644 --- a/data/abs/hps_FCI_aug-cc-pVTZ.dat +++ b/data/abs/hps_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,9 +1,9 @@ # Molecule : \ce{HPS} # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# diff --git a/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 84de393f..00000000 --- a/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# Comment : -# code : -# method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false diff --git a/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat deleted file mode 100644 index ba4a031d..00000000 --- a/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# Comment : -# code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hps_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/hps_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 1d6ab9db..4ef1f350 100644 --- a/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/hps_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPS} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 23f9ad63..00000000 --- a/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# Comment : -# code : -# method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/data/abs/hps_TBE_aug-cc-pVTZ.dat b/data/abs/hps_TBE_aug-cc-pVTZ.dat index fbd2e030..8fd0da2e 100644 --- a/data/abs/hps_TBE_aug-cc-pVTZ.dat +++ b/data/abs/hps_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 90.3 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 90.3 0.001 false diff --git a/data/abs/hsif_CC3_aug-cc-pVTZ.dat b/data/abs/hsif_CC3_aug-cc-pVTZ.dat index 2a8f330a..42196537 100644 --- a/data/abs/hsif_CC3_aug-cc-pVTZ.dat +++ b/data/abs/hsif_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ 0.024 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 93.1 0.024 false diff --git a/data/abs/hsif_FCI_aug-cc-pVTZ.dat b/data/abs/hsif_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 83% rename from data/abs/hsif_FCI_aug-cc-pVTZ.dat rename to data/abs/hsif_CCSD(T)(a)_aug-cc-pVTZ.dat index e2edf302..be87aed0 100644 --- a/data/abs/hsif_FCI_aug-cc-pVTZ.dat +++ b/data/abs/hsif_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : \ce{HSiF} # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index b581ab87..00000000 --- a/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# Comment : -# code : -# method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.21 _ _ false diff --git a/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat deleted file mode 100644 index 1cf51baa..00000000 --- a/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# Comment : -# code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.12 _ _ false diff --git a/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 97c395e0..00000000 --- a/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# Comment : -# code : -# method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.22 _ _ false diff --git a/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/hsif_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index bd07c53a..f372df9c 100644 --- a/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/hsif_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HSiF} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 8a1bc908..00000000 --- a/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# Comment : -# code : -# method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.24 _ _ false diff --git a/data/abs/hsif_TBE_aug-cc-pVTZ.dat b/data/abs/hsif_TBE_aug-cc-pVTZ.dat index c7d404e8..bff7f0b6 100644 --- a/data/abs/hsif_TBE_aug-cc-pVTZ.dat +++ b/data/abs/hsif_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.05 93.1 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.05 93.1 0.024 false diff --git a/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat index 07a5152f..2a94e7da 100644 --- a/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.97 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat index ae161147..e32671cd 100644 --- a/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.97 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat index 768f9a96..f99ce85f 100644 --- a/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.88 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat index f0b005c4..bcb9b746 100644 --- a/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.88 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat index d75ecd9f..efb2f5bd 100644 --- a/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.79 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat index 48e27fcc..67ee3362 100644 --- a/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.79 _ _ false diff --git a/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat index 94e6066d..589a2841 100644 --- a/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.96 _ _ false diff --git a/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat index 5c18c3ae..85fcc6bc 100644 --- a/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.96 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat index 1cb31c15..e16437b3 100644 --- a/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.84 94.3 0.056 false diff --git a/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat index 354c338d..72d9e107 100644 --- a/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.84 94.3 0.056 false diff --git a/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 83% rename from data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat rename to data/abs/hydrogen_chloride_CCSD(T)(a)_aug-cc-pVTZ.dat index 8b824762..d8a3dab6 100644 --- a/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.82 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat index aa347870..4102df98 100644 --- a/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat index 922f8e58..9697796d 100644 --- a/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.85 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.85 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 137b7a7a..00000000 --- a/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat index 48514439..f3865d8a 100644 --- a/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.83 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat index 1a41b1a1..b2790861 100644 --- a/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.91 _ _ false diff --git a/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat index 6f7485de..d152d173 100644 --- a/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.98 _ _ false diff --git a/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat index e065306b..752bc342 100644 --- a/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.73 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.73 _ _ false diff --git a/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat index 5621274e..36c9c57a 100644 --- a/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.97 _ _ false diff --git a/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/hydrogen_chloride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 9622b097..1af5e3e1 100644 --- a/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 063aa364..0d026759 100644 --- a/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.98 _ _ false diff --git a/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat index d43f4dd2..161bb4d4 100644 --- a/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.98 _ _ false diff --git a/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat index 23a9a22e..3f7becbd 100644 --- a/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.91 _ _ false diff --git a/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat index fd827922..21a3e000 100644 --- a/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.84 94.3 0.056 false diff --git a/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat index 02479565..556a0900 100644 --- a/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.96 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat index 10e93e6f..3e30eca0 100644 --- a/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.96 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat index 3d8f5b18..3f3831f9 100644 --- a/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.21 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.26 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.79 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.89 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat index d2de73a7..2d03187c 100644 --- a/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.21 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.26 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.79 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.89 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat index 26fc190f..b8c89ad5 100644 --- a/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.81 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat index a3a26f25..eda370e3 100644 --- a/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.81 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat index 7e64c9d7..8e18cc5b 100644 --- a/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.30 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.94 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat index 26a88b12..42f8e45f 100644 --- a/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.30 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.94 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat index 1a6faa19..b9d2f97e 100644 --- a/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.82 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.19 94.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.24 94.3 0.063 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.82 98.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.88 98.4 _ false diff --git a/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat index 10b20ba1..26cf386d 100644 --- a/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.82 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.19 94.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.24 94.3 0.063 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.82 98.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.88 98.4 _ false diff --git a/data/abs/silylidene_FCI_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 67% rename from data/abs/silylidene_FCI_aug-cc-pVTZ.dat rename to data/abs/hydrogen_sulfide_CCSD(T)(a)_aug-cc-pVTZ.dat index 44558a1e..f72d8c10 100644 --- a/data/abs/silylidene_FCI_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ -# Molecule : Silylidene +# Molecule : Hydrogen sulfide # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.11 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.27 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat index a8e7f76b..30c5d1d3 100644 --- a/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.29 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat index bc68be8e..e5677d1a 100644 --- a/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.28 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat index acace374..74b2c1a4 100644 --- a/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.88 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat index 4df3318f..e3b95d8f 100644 --- a/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.85 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.92 _ _ false diff --git a/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat index dd412be6..3228de3b 100644 --- a/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.38 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.33 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.94 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.99 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.99 _ _ false diff --git a/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 6218d061..00000000 --- a/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.89 _ _ false diff --git a/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/hydrogen_sulfide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 4d644d5f..a4312a67 100644 --- a/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat index 9704ee0c..0d6d8555 100644 --- a/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.31 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.96 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.98 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.98 _ _ false diff --git a/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat index 74fdb3c4..edff0b68 100644 --- a/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat +++ b/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 94.3 0.063 false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 98.7 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 98.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.18 94.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.24 94.3 0.063 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.81 98.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.88 98.4 _ false diff --git a/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat index 51a61c74..d8f8ad0c 100644 --- a/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat index 6b3a1546..dc0b7084 100644 --- a/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 3d0c2c44..00000000 --- a/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Imidazole -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.68 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.70 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.64 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false diff --git a/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat index 3d0c2c44..6e804233 100644 --- a/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.68 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.70 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.64 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false diff --git a/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat index a909737f..581a60dc 100644 --- a/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.61 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.57 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.61 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false diff --git a/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/data/abs/imidazole_CC2_aug-cc-pVTZ.dat index 37c4bd4a..cbc7c910 100644 --- a/data/abs/imidazole_CC2_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.69 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat index 3df37f98..69e4bed4 100644 --- a/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat @@ -8,10 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.69 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/data/abs/imidazole_CC3_aug-cc-pVTZ.dat b/data/abs/imidazole_CC3_aug-cc-pVTZ.dat index 8c1ba966..7a4009af 100644 --- a/data/abs/imidazole_CC3_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.71 93.0 0.001 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.50 93.6 0.028 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.87 88.9 0.035 true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 98.3 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.67 97.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 97.9 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.33 97.3 _ false diff --git a/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat index 0bdfe82a..909fa152 100644 --- a/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat @@ -8,10 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.71 93.0 0.001 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.50 93.6 0.028 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.87 88.9 0.035 true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 98.3 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.67 97.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 97.9 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.33 97.3 _ false diff --git a/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/imidazole_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 56% rename from data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat rename to data/abs/imidazole_CCSD(T)(a)_aug-cc-pVTZ.dat index 0ecdab42..698a724c 100644 --- a/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,14 +1,14 @@ -# Molecule : Nitrosomethane +# Molecule : Imidazole # Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.93 _ _ true diff --git a/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat index ca594a3e..ec3df5ee 100644 --- a/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.93 _ _ true diff --git a/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat index 1315e68c..9f51bf24 100644 --- a/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.91 _ _ true diff --git a/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat index 28ebf21f..5d6bf6bc 100644 --- a/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 7.02 _ _ true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.40 _ _ false diff --git a/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat index e3478e6f..cde3e4e8 100644 --- a/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.80 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/imidazole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/imidazole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 95c33267..a9e81145 100644 --- a/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Imidazole # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat index bfb44ce1..ff32a0e5 100644 --- a/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.87 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false diff --git a/data/abs/imidazole_TBE_aug-cc-pVTZ.dat b/data/abs/imidazole_TBE_aug-cc-pVTZ.dat index 8e45739a..68c39970 100644 --- a/data/abs/imidazole_TBE_aug-cc-pVTZ.dat +++ b/data/abs/imidazole_TBE_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.71 93.0 0.001 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.50 93.6 0.028 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.83 88.9 0.035 true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 98.3 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.66 97.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 97.9 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat index 25e7b449..14f8c6d7 100644 --- a/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat index c10932b6..61f5f587 100644 --- a/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat index c1659158..b59ab8e5 100644 --- a/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.90 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat index d132be36..db7adee5 100644 --- a/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false diff --git a/data/abs/isobutene_CC2_aug-cc-pVTZ.dat b/data/abs/isobutene_CC2_aug-cc-pVTZ.dat index 6c868309..71793769 100644 --- a/data/abs/isobutene_CC2_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_CC2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat index f836c723..db7d9fe5 100644 --- a/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/isobutene_CC3_aug-cc-pVTZ.dat b/data/abs/isobutene_CC3_aug-cc-pVTZ.dat index b16c50d2..f9403a7e 100644 --- a/data/abs/isobutene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.45 94.1 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.00 94.2 0.228 false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 98.9 _ false diff --git a/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat index 5c6e7969..414216cd 100644 --- a/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.45 94.1 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.00 94.2 0.228 false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 98.9 _ false diff --git a/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/isobutene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 65% rename from data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/isobutene_CCSD(T)(a)_aug-cc-pVTZ.dat index c1659158..eddca5c4 100644 --- a/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,13 +1,12 @@ # Molecule : Isobutene # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false diff --git a/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat index 88d68e57..77e55a8d 100644 --- a/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false diff --git a/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat index 6abed6de..f588433b 100644 --- a/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.01 _ _ false diff --git a/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat b/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 7e1ee379..00000000 --- a/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Isobutene -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat b/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat index 7d6c74d1..b174aae1 100644 --- a/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false diff --git a/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat index 14f5f92f..0a5e5b8c 100644 --- a/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false diff --git a/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/isobutene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 95% rename from data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/isobutene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 56bb5de2..085e2ed7 100644 --- a/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Isobutene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat index d046ccba..0f833351 100644 --- a/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/data/abs/isobutene_TBE_aug-cc-pVTZ.dat b/data/abs/isobutene_TBE_aug-cc-pVTZ.dat index 69131144..1a9b4cdf 100644 --- a/data/abs/isobutene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/isobutene_TBE_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 94.1 0.006 false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 94.2 0.228 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 98.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.46 94.1 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.01 94.2 0.228 false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 98.9 _ false diff --git a/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat index 392b71ad..1ef579e6 100644 --- a/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.85 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat index 18862bc0..d6f9776b 100644 --- a/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.85 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat index 7ecf6d89..fe74000d 100644 --- a/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.95 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.13 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.76 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat index e2a6148d..d474c91c 100644 --- a/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.95 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.13 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.76 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat index 2a1a836a..07c60773 100644 --- a/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.67 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false diff --git a/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat index 46def306..1fffbada 100644 --- a/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.67 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false diff --git a/data/abs/ketene_CC2_aug-cc-pVTZ.dat b/data/abs/ketene_CC2_aug-cc-pVTZ.dat index c525dc33..62b33940 100644 --- a/data/abs/ketene_CC2_aug-cc-pVTZ.dat +++ b/data/abs/ketene_CC2_aug-cc-pVTZ.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.77 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false diff --git a/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat index 7be2cf9a..2e70f144 100644 --- a/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.77 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false diff --git a/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/data/abs/ketene_CC3_aug-cc-pVTZ.dat index bd8ed1b2..35cc5fcf 100644 --- a/data/abs/ketene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/ketene_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 91.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 93.9 0.035 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.23 92.4 0.154 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 94.4 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 91.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.76 98.1 _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false diff --git a/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat index d90ac207..9dc25b9c 100644 --- a/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -8,10 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 91.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 93.9 0.035 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.23 92.4 0.154 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 94.4 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 91.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.76 98.1 _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false diff --git a/data/abs/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b2723024 --- /dev/null +++ b/data/abs/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false diff --git a/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat index f006c0bf..d2c1b9e7 100644 --- a/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -10,4 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false diff --git a/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat index 779e5756..95133167 100644 --- a/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -10,4 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false diff --git a/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat index 79769489..a48284b6 100644 --- a/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.80 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.17 _ _ false diff --git a/data/abs/ketene_CCSD_aug-cc-pVTZ.dat b/data/abs/ketene_CCSD_aug-cc-pVTZ.dat index d43d17bd..ba987aa2 100644 --- a/data/abs/ketene_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/ketene_CCSD_aug-cc-pVTZ.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.36 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.89 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false diff --git a/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat index 192a9e9f..e337eeaa 100644 --- a/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -10,8 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.36 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.94 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.24 _ _ false diff --git a/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat index 3e43d625..05e18bca 100644 --- a/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat @@ -10,6 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.43 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false diff --git a/data/abs/ketene_FCI_aug-cc-pVTZ.dat b/data/abs/ketene_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 4af415aa..00000000 --- a/data/abs/ketene_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.79 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false diff --git a/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat index 014a46a0..3ad3895a 100644 --- a/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat +++ b/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat @@ -10,6 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.33 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false diff --git a/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 89% rename from data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 89bbcb29..0b9aa2d0 100644 --- a/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 @@ -10,6 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.13 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.21 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false diff --git a/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 29160174..e32a83fa 100644 --- a/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -10,6 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.44 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.99 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false diff --git a/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat index 4c469bc4..41740b06 100644 --- a/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat +++ b/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat @@ -10,6 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false diff --git a/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index 0d5ba568..fe929af8 100644 --- a/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -13,5 +13,5 @@ 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.91 _ _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false diff --git a/data/abs/ketene_TBE_aug-cc-pVTZ.dat b/data/abs/ketene_TBE_aug-cc-pVTZ.dat index 307dc234..a8dbd81a 100644 --- a/data/abs/ketene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/ketene_TBE_aug-cc-pVTZ.dat @@ -8,10 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 91.0 _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.01 93.9 0.035 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 92.4 0.154 false 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.79 98.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.79 98.1 _ false 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false diff --git a/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/maleimide_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 50% rename from data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat rename to data/abs/maleimide_CCSD(T)(a)_aug-cc-pVTZ.dat index be043b41..49ab54c7 100644 --- a/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/data/abs/maleimide_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,14 +1,15 @@ -# Molecule : \ce{CCl2} +# Molecule : Maleimide # Comment : # code : -# method : SCS-CC2 [TM],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false diff --git a/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/maleimide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/maleimide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 0e27d1f2..87d90532 100644 --- a/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/maleimide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Maleimide # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat index c3eec94f..7ef5ec72 100644 --- a/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat index 223bfe2f..360709c1 100644 --- a/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat index 18cbc843..075f8a4c 100644 --- a/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.53 _ _ false diff --git a/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat index 92cdc39e..0052ca27 100644 --- a/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.53 _ _ false diff --git a/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat index ab486c2a..03e02030 100644 --- a/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat index e071037d..1dabf97f 100644 --- a/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/data/abs/methanimine_CC2_aug-cc-pVTZ.dat index 5309af19..c9d8574f 100644 --- a/data/abs/methanimine_CC2_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat index c4266695..e5a571dc 100644 --- a/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/data/abs/methanimine_CC3_aug-cc-pVTZ.dat index 82879423..cd7985b3 100644 --- a/data/abs/methanimine_CC3_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.20 90.7 0.003 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.61 98.1 _ false diff --git a/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat index 3f4b176b..dd0ddb02 100644 --- a/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.20 90.7 0.003 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.61 98.1 _ false diff --git a/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 79% rename from data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat rename to data/abs/methanimine_CCSD(T)(a)_aug-cc-pVTZ.dat index 44dfa7f1..1081074f 100644 --- a/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{HPO} +# Molecule : Methanimine # Comment : # code : -# method : SCS-CC2 [TM],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ false diff --git a/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat index 53dedb19..edac2c81 100644 --- a/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat index 28e73b1b..52081447 100644 --- a/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 7551d6ff..00000000 --- a/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat index 854003a2..8fdab69f 100644 --- a/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat index 08c46439..95dbd49c 100644 --- a/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat index 5904fb97..b649ca04 100644 --- a/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/data/abs/methanimine_FCI_aug-cc-pVTZ.dat b/data/abs/methanimine_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 8c005d33..00000000 --- a/data/abs/methanimine_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/methanimine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/methanimine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 723c7313..05f75e90 100644 --- a/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat index 590b0809..beb569a8 100644 --- a/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/methanimine_TBE_aug-cc-pVTZ.dat b/data/abs/methanimine_TBE_aug-cc-pVTZ.dat index 7389ae34..d0292edc 100644 --- a/data/abs/methanimine_TBE_aug-cc-pVTZ.dat +++ b/data/abs/methanimine_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.23 90.7 0.003 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.65 98.1 _ false diff --git a/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat index 9a04d556..8755e4bb 100644 --- a/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.61 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat index 356e1666..5cc98404 100644 --- a/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,8 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.61 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat index 80ead61e..c55fdeea 100644 --- a/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,8 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.83 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false diff --git a/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat index e86dfc26..db683f6d 100644 --- a/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,8 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.78 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.78 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false diff --git a/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat index 02ef2ab9..8b038c35 100644 --- a/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.85 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat index 4c8c60b4..0e6e2713 100644 --- a/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat @@ -8,8 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.85 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat index b3b62896..34bbc69c 100644 --- a/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 85.4 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.44 93.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.95 93.3 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 92.8 _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 97.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 98.6 _ false diff --git a/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat index 3dfc3e03..fd8a1397 100644 --- a/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -8,8 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 85.4 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.44 93.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.95 93.3 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 92.8 _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 97.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 98.6 _ false diff --git a/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 57% rename from data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/methylenecyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat index 80ead61e..3031b67d 100644 --- a/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,15 +1,14 @@ # Molecule : Methylenecyclopropene # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.83 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true diff --git a/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index 9c36fb8a..17f62800 100644 --- a/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true diff --git a/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat index 2186fd95..351b8891 100644 --- a/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true diff --git a/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat index 3241d29a..e2186842 100644 --- a/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true diff --git a/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat index a4f4cc71..8978800a 100644 --- a/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.48 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false diff --git a/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat index 8689ffd9..f651d86b 100644 --- a/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.43 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/methylenecyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index f6c1ebe9..a16e1a41 100644 --- a/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index 5aae4d49..d7da2e78 100644 --- a/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat index 2e9a7272..60b3c326 100644 --- a/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.28 85.4 0.011 false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 93.6 0.005 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 93.3 _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 92.8 0.224 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.49 97.2 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.6 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 85.4 0.011 false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.44 93.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.96 93.3 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 92.8 0.224 true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 97.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 98.6 _ false diff --git a/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 2684db6e..236c7efe 100644 --- a/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -16,7 +16,7 @@ 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 92.8 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.5 _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.32 91.9 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.32 91.9 0.017 false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 87.5 _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false diff --git a/data/abs/naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5237898f --- /dev/null +++ b/data/abs/naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.36 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false diff --git a/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 98% rename from data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index f24b1d54..2ce71256 100644 --- a/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Naphthalene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3/cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat b/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat index f26986ae..a2268d48 100644 --- a/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat @@ -16,7 +16,7 @@ 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.8 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.33 91.9 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.33 91.9 0.017 false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false diff --git a/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat b/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat deleted file mode 100644 index b303426c..00000000 --- a/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{NH2} -# Comment : -# code : -# method : U-CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 B_1 1 2 A_1 _ 2.13 _ _ false diff --git a/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 544b3209..1157c6f9 100644 --- a/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.86 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat index 97ec6504..594e8ce0 100644 --- a/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.86 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat index 2ebd7845..d2168272 100644 --- a/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.17 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.17 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.94 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false diff --git a/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat index 85130e7b..44fd3a4b 100644 --- a/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.17 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.17 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.94 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false diff --git a/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 59afd28d..f7b2e140 100644 --- a/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 3.00 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.48 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat index 3b330049..abf17564 100644 --- a/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -9,6 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 3.00 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.48 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..04fb7296 --- /dev/null +++ b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 3.00 _ _ false diff --git a/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat b/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat index dabc4a95..15a5e4a7 100644 --- a/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.93 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.93 _ _ false diff --git a/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat index b19d9a4d..d5755466 100644 --- a/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.88 _ _ false diff --git a/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat index a589ac6f..1f65b498 100644 --- a/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.78 _ _ false diff --git a/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat index d0662dad..dd0a229d 100644 --- a/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.79 _ _ false diff --git a/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index ee0308dc..5eea9797 100644 --- a/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.84 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false diff --git a/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat index 1129c670..47cdc383 100644 --- a/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.84 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false diff --git a/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat b/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat index c6b0634b..e02d0eda 100644 --- a/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat +++ b/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 2 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.73 2 _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat index 9b096053..ace74e0a 100644 --- a/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 4 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.75 4 _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat index d6711f11..d5517732 100644 --- a/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 2 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.74 2 _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index 74fd5cf3..0c8be397 100644 --- a/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.76 2.5 0.000 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.31 90.8 0.006 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 98.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 98.9 _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat index 0d1872bf..bf15037b 100644 --- a/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat @@ -8,7 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.76 2.5 0.000 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.31 90.8 0.006 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 98.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 98.9 _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat index cd5729a4..972daa3c 100644 --- a/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 3 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.76 2.5 0.000 false diff --git a/data/abs/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4613bbc0 --- /dev/null +++ b/data/abs/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.32 _ _ false diff --git a/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 7cadad4c..e45ce85c 100644 --- a/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.33 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 357244e5..331c7667 100644 --- a/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 6.02 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.38 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c97275bb --- /dev/null +++ b/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 6.02 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat b/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat index 08db3c7b..0ca15086 100644 --- a/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat index cde1cf87..126cef48 100644 --- a/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index b42583e6..fc11866c 100644 --- a/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.29 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.30 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat index 26e91138..f6ce657a 100644 --- a/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat +++ b/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.29 _ _ false diff --git a/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index ad5dffc9..5beff693 100644 --- a/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.43 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index b83562b4..d75529a7 100644 --- a/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.89 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat b/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat index fd897b18..5fc668ff 100644 --- a/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat +++ b/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.86 _ _ false diff --git a/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat index b86b7dbf..d9024172 100644 --- a/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat +++ b/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.84 _ _ false diff --git a/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 87827be9..00000000 --- a/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat index ad800f1c..afe59fcb 100644 --- a/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.92 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.92 _ _ false diff --git a/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat index 5fffc211..d0e65d90 100644 --- a/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.88 _ _ false diff --git a/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat index a237e6ca..8221aa51 100644 --- a/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.78 _ _ false diff --git a/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat index 583b55f8..4f3d6bcb 100644 --- a/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.79 _ _ false diff --git a/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat index 22407b79..0a3fe3e6 100644 --- a/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.94 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.94 _ _ false diff --git a/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat index ed9441f5..9d1e8328 100644 --- a/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.90 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.90 _ _ false diff --git a/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat index b5466769..aa65e47a 100644 --- a/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.80 _ _ false diff --git a/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat index 1ac1afd4..72516287 100644 --- a/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.81 _ _ false diff --git a/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index b3c4bb7f..a3430471 100644 --- a/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index f362f018..071f1020 100644 --- a/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.51 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat index 08c51491..d3a34365 100644 --- a/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat +++ b/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.72 2.5 0.000 true - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.76 2.5 0.000 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.29 90.8 0.006 false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false diff --git a/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_TBE_aug-cc-pVTZ_double.dat similarity index 78% rename from data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat rename to data/abs/nitrosomethane_TBE_aug-cc-pVTZ_double.dat index a9369357..8ebde015 100644 --- a/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat +++ b/data/abs/nitrosomethane_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.76 2.5 0.000 false diff --git a/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ce9027d4 --- /dev/null +++ b/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 2.55 _ _ false diff --git a/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat b/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat index 2b92be96..596f540f 100644 --- a/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.55 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.55 _ _ false diff --git a/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat index afb4d27f..1332d95c 100644 --- a/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.46 _ _ false diff --git a/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat index 026ab80f..864f9987 100644 --- a/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.34 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.34 _ _ false diff --git a/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat index 3dbe028a..40fedbbd 100644 --- a/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.36 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.36 _ _ false diff --git a/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat b/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat index 2e89efd8..2e792a52 100644 --- a/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat +++ b/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.28 0 _ false diff --git a/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat index 1bd3adf6..3c9b74a8 100644 --- a/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.25 0 _ false diff --git a/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat index ccc4092e..4ba2571b 100644 --- a/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat +++ b/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.23 0 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.23 0 _ false diff --git a/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat index d8096a4d..28c35fad 100644 --- a/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false diff --git a/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/nitroxyl_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 74% rename from data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to data/abs/nitroxyl_CCSD(T)(a)_aug-cc-pVTZ.dat index 35aed31f..5b538066 100644 --- a/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/data/abs/nitroxyl_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,12 @@ -# Molecule : \ce{HPS} +# Molecule : Nitroxyl # Comment : # code : -# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.25 _ _ false diff --git a/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..01c593b4 --- /dev/null +++ b/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.51 _ _ false diff --git a/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat b/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat index 36ce160d..002bfbf2 100644 --- a/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat +++ b/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.51 _ _ false diff --git a/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat b/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat index 2f036aba..203e255f 100644 --- a/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat +++ b/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.54 _ _ false diff --git a/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat index 18601895..8a08eb6c 100644 --- a/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.42 _ _ false diff --git a/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat b/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat index 7a71d5c8..973c7344 100644 --- a/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.81 _ _ false diff --git a/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat index 5ab3f022..aa5c6fe6 100644 --- a/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.76 _ _ false diff --git a/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat index 4cf92036..b9fbef94 100644 --- a/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat +++ b/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.80 _ _ false diff --git a/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat similarity index 61% rename from data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat index 8bc4289d..120171dd 100644 --- a/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat @@ -1,16 +1,15 @@ -# Molecule : Acrolein +# Molecule : Nitroxyl # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSDT,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.72 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.39 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.79 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat index 4975bd6d..284db7b6 100644 --- a/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat +++ b/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.79 _ _ false diff --git a/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat b/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat index 0230a305..001d8c2b 100644 --- a/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat +++ b/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.51 _ _ false diff --git a/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat index b0ea6c95..375d3a91 100644 --- a/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat +++ b/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.40 _ _ false diff --git a/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat index 488a2efd..70c5f192 100644 --- a/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat +++ b/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.32 _ _ false diff --git a/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat index 0ed82a6a..23c21e37 100644 --- a/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.56 _ _ false diff --git a/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat index 31a1a06b..739d95ad 100644 --- a/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.46 _ _ false diff --git a/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat index 9eb2630d..cccbd472 100644 --- a/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.35 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.35 _ _ false diff --git a/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat index da81e075..4ac3d729 100644 --- a/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.37 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.37 _ _ false diff --git a/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat index 4abae1f0..c6a74ff1 100644 --- a/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.58 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.58 _ _ false diff --git a/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat index 6a5a3387..22b490fe 100644 --- a/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.48 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.48 _ _ false diff --git a/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat index 8ab1e589..77361652 100644 --- a/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.38 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.38 _ _ false diff --git a/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat index 31de8a27..6f281757 100644 --- a/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.40 _ _ false diff --git a/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/nitroxyl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/nitroxyl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index de565a20..79392a97 100644 --- a/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/nitroxyl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitroxyl # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_TBE_aug-cc-pVTZ_double.dat similarity index 78% rename from data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat rename to data/abs/nitroxyl_TBE_aug-cc-pVTZ_double.dat index ba68336f..17c30359 100644 --- a/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat +++ b/data/abs/nitroxyl_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Nitroxyl # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false diff --git a/data/abs/no_TBE_aug-cc-pVTZ.dat b/data/abs/no_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 32a62915..00000000 --- a/data/abs/no_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{NO} -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 \Pi 1 2 \Sigma^+ _ 6.13 _ _ false - 1 2 \Pi 2 2 \Sigma^+ _ 7.29 _ _ false diff --git a/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat b/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat index 7e9b03da..fe75a4c7 100644 --- a/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 1.557 false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 97.5 _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true diff --git a/data/abs/octatetraene_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/octatetraene_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..38bb3c95 --- /dev/null +++ b/data/abs/octatetraene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ true diff --git a/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/octatetraene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/octatetraene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 7712c812..95207b9f 100644 --- a/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/octatetraene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Octatetraene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/octatetraene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/octatetraene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91cb6661 --- /dev/null +++ b/data/abs/octatetraene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.15 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.56 _ _ true diff --git a/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat b/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat index 47271007..b7299620 100644 --- a/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 91.5 _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 91.5 1.557 false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 63.7 _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 97.5 _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true diff --git a/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat b/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat deleted file mode 100644 index d1dca289..00000000 --- a/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{PH2} -# Comment : -# code : -# method : U-CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 B_1 1 2 A_1 _ 2.78 _ _ false diff --git a/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat index 23984085..12ec2eb7 100644 --- a/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat index 2dd36fee..fc15a3d5 100644 --- a/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index b08c1b65..00000000 --- a/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat index b08c1b65..f2303c8f 100644 --- a/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat index af338c15..0f627867 100644 --- a/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/data/abs/propynal_CC2_aug-cc-pVTZ.dat index 6563ff23..bda39c17 100644 --- a/data/abs/propynal_CC2_aug-cc-pVTZ.dat +++ b/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat b/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat index 4ccf1876..a67d0284 100644 --- a/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/data/abs/propynal_CC3_aug-cc-pVTZ.dat b/data/abs/propynal_CC3_aug-cc-pVTZ.dat index b1b002bf..b2144d9b 100644 --- a/data/abs/propynal_CC3_aug-cc-pVTZ.dat +++ b/data/abs/propynal_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.82 89.0 0.000 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 92.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.49 97.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 98.3 _ false diff --git a/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat b/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat index 29018842..04ed8c19 100644 --- a/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.82 89.0 0.000 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 92.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.49 97.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 98.3 _ false diff --git a/data/abs/propynal_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/propynal_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f743ff99 --- /dev/null +++ b/data/abs/propynal_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat index 554df952..f44bd9ab 100644 --- a/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat index 78907ea7..9f92e116 100644 --- a/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat b/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 7cc484eb..00000000 --- a/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Propynal -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/data/abs/propynal_CCSD_aug-cc-pVTZ.dat index bfee5ff3..74030bc5 100644 --- a/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat index b8a9198a..e79cb332 100644 --- a/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/propynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/propynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 92ed36c9..97e1f2a0 100644 --- a/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/propynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Propynal # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat index 3063ffa1..fa7c3c67 100644 --- a/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/data/abs/propynal_TBE_aug-cc-pVTZ.dat b/data/abs/propynal_TBE_aug-cc-pVTZ.dat index b376d1c1..7254d5c6 100644 --- a/data/abs/propynal_TBE_aug-cc-pVTZ.dat +++ b/data/abs/propynal_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.80 89.0 0.000 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 92.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.47 97.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 98.3 _ false diff --git a/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat index 246fff71..bc125a3c 100644 --- a/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat index 9335800b..1c73f0ba 100644 --- a/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat index 711d8909..868ffc28 100644 --- a/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.00 _ _ false diff --git a/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat index 69da9615..f36adf53 100644 --- a/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.00 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.18 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.52 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false diff --git a/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat b/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat index 36327476..c4a861cc 100644 --- a/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.06 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false diff --git a/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat index 5774728f..2d2f8232 100644 --- a/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 7.91 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false diff --git a/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat index 9623d6d6..745ddfaf 100644 --- a/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 7.80 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat index 988dafa1..d430dcad 100644 --- a/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 7.81 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat index 105c8170..ced38aa3 100644 --- a/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -8,20 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false - 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.03 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat index 5fc131cc..6dd84e55 100644 --- a/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.03 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/pyrazine_CC3_6-31+G(d)_double.dat b/data/abs/pyrazine_CC3_6-31+G(d)_double.dat index 47692695..08e1a01b 100644 --- a/data/abs/pyrazine_CC3_6-31+G(d)_double.dat +++ b/data/abs/pyrazine_CC3_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.88 73 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 9.27 7 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.88 73 _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat b/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat index c0aac4f9..7ac3f8de 100644 --- a/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 72 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 9.17 28 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 72 _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat b/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat index d565296e..56876aa7 100644 --- a/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false - 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.14 90.1 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.97 88.6 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 86.9 0.078 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 85.6 _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.66 91.1 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 84.2 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 92.8 0.063 false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.20 93.8 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.25 90.8 0.037 false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.45 91.4 0.128 false + 1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.94 90.5 0.285 true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.59 97.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 98.5 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 97.6 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 96.1 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.08 97.0 _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 97.0 _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat index 65657e47..3e263740 100644 --- a/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat @@ -8,19 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.14 90.1 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.97 88.6 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 86.9 0.078 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 85.6 _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.66 91.1 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 84.2 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 92.8 0.063 false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.20 93.8 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.25 90.8 0.037 false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.45 91.4 0.128 false + 1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.94 90.5 0.285 true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.59 97.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 98.5 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 97.6 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 96.1 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.08 97.0 _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 97.0 _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat index 807404d0..f5175eec 100644 --- a/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 9.17 12.0 _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true diff --git a/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyrazine_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 50% rename from data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/pyrazine_CCSD(T)(a)_aug-cc-pVTZ.dat index 711d8909..0d6316c2 100644 --- a/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,22 +1,21 @@ # Molecule : Pyrazine # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#3,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.70 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.31 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.50 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.00 _ _ true diff --git a/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat index 5c6520d5..a6222c6b 100644 --- a/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false - 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.31 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.50 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 _ _ true diff --git a/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat index 1885f895..337c0847 100644 --- a/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.74 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.35 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.02 _ _ true diff --git a/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat b/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 5f49ab83..00000000 --- a/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false diff --git a/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat index 9ca5bbf7..29e4c2d2 100644 --- a/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false - 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.83 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.60 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat index c28f07c8..db354ca0 100644 --- a/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false - 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.30 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.19 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.85 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat index c6dcd151..4c65dac4 100644 --- a/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.25 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index 7ef51ff2..bb4bc752 100644 --- a/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.12 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false diff --git a/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index 3cc46b0e..4331406c 100644 --- a/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.04 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index 0d4524a4..6dc253b3 100644 --- a/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.04 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat index a5cedf5f..f4a054cd 100644 --- a/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.27 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false diff --git a/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index c42fd465..afd04d4f 100644 --- a/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.15 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index 4d3f1a08..92f5d746 100644 --- a/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.07 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index 1deeda2c..992f3c4d 100644 --- a/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.07 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 98% rename from data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/pyrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 3980fe3e..f49bc3cd 100644 --- a/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrazine # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat index 34aa605f..c787645f 100644 --- a/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.86 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.49 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/data/abs/pyrazine_TBE_CBS_double.dat b/data/abs/pyrazine_TBE_CBS_double.dat index 0aba6156..7d03bf6e 100644 --- a/data/abs/pyrazine_TBE_CBS_double.dat +++ b/data/abs/pyrazine_TBE_CBS_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g double 8.04 12 _ false - 1 1 A_g 3 1 A_g double 8.69 71 _ false + 1 1 A_g 3 1 A_g double 8.04 12 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71 _ false diff --git a/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat b/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat index f72846ef..6ac9167e 100644 --- a/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat +++ b/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false - 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false - 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false - 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false - 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 97.6 _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.15 90.1 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.98 88.6 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 86.9 0.078 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 85.6 _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.65 91.1 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 84.2 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 92.8 0.063 false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.21 93.8 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.24 90.8 0.037 false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.44 91.4 0.128 false + 1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 90.5 0.285 true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.59 97.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 98.5 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 97.6 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 96.1 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.08 97.0 _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat b/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..6add708b --- /dev/null +++ b/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.04 12.0 _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true diff --git a/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat index 4e744515..055f69f6 100644 --- a/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.69 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat index 39240078..3daf4fcc 100644 --- a/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.69 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat index 7f954fc6..8f5d3c07 100644 --- a/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,12 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false diff --git a/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat index bbbfb875..029e76dd 100644 --- a/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,12 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.67 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.12 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.67 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat b/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat index 651b74a9..11577d07 100644 --- a/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.59 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.61 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.61 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat index 8c2ab310..bea6a530 100644 --- a/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat @@ -8,13 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.59 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.61 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat b/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat index 3711d85a..c61686e9 100644 --- a/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 89.0 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.37 86.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 85.8 0.016 false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.74 86.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.17 88.5 0.001 false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.37 87.0 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 90.6 0.010 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.19 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.11 96.1 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.5 _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 97.3 _ false diff --git a/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat index eb14737d..63eba0d8 100644 --- a/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat @@ -8,13 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 89.0 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.37 86.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 85.8 0.016 false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.74 86.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.17 88.5 0.001 false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.37 87.0 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 90.6 0.010 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.19 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.11 96.1 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.5 _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 97.3 _ false diff --git a/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyridazine_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 53% rename from data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/pyridazine_CCSD(T)(a)_aug-cc-pVTZ.dat index 7f954fc6..f2078a60 100644 --- a/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,19 +1,17 @@ # Molecule : Pyridazine # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat index 9b929027..8ff04ef1 100644 --- a/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.27 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.81 _ _ false diff --git a/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat index 33ab637e..4d652442 100644 --- a/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false diff --git a/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat b/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat index ebd85697..b01e5c70 100644 --- a/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat index 96460aad..d8376d59 100644 --- a/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false diff --git a/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyridazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/pyridazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 89115748..0965f9b7 100644 --- a/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridazine # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat index 1f46dfc8..3c4f0512 100644 --- a/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.76 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.06 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat b/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat index 128b17d0..bf03d8bc 100644 --- a/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat +++ b/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 86.9 _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 88.5 0.001 false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 90.6 0.010 false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 97.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 96.2 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 98.5 _ true - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 97.3 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 89.0 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.37 86.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 85.8 0.016 false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.72 86.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.17 88.5 0.001 false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.37 87.0 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 90.6 0.010 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.19 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.11 96.1 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 98.5 _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 97.3 _ false diff --git a/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat index cf1ed560..abf00958 100644 --- a/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat index a228b215..a797ecba 100644 --- a/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,17 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 560be6b7..00000000 --- a/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,24 +0,0 @@ -# Molecule : Pyridine -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.17 _ _ false diff --git a/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat index 560be6b7..2f5a0e6a 100644 --- a/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.30 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ false diff --git a/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat index bd2cd3d2..01c8f841 100644 --- a/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.17 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.21 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.21 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false diff --git a/data/abs/pyridine_CC2_aug-cc-pVTZ.dat b/data/abs/pyridine_CC2_aug-cc-pVTZ.dat index 6ee73f07..f66cfb8c 100644 --- a/data/abs/pyridine_CC2_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_CC2_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.37 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.79 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat index d9955ccc..b2042d2b 100644 --- a/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat @@ -8,17 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.79 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/data/abs/pyridine_CC3_aug-cc-pVTZ.dat b/data/abs/pyridine_CC3_aug-cc-pVTZ.dat index 59293c7f..8f6dc081 100644 --- a/data/abs/pyridine_CC3_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_CC3_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.96 88.4 0.004 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 86.5 0.028 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.40 87.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 92.1 0.010 false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.76 89.7 0.011 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.81 93.2 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.38 93.6 0.045 false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 90.5 0.291 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.38 90.0 0.319 true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 98.5 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.46 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 97.3 _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.35 95.8 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 97.7 _ false diff --git a/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat index 7adb82d7..45cc3e13 100644 --- a/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat @@ -8,17 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.96 88.4 0.004 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 86.5 0.028 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.40 87.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 92.1 0.010 false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.76 89.7 0.011 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.81 93.2 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.38 93.6 0.045 false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 90.5 0.291 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.38 90.0 0.319 true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 98.5 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.46 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 97.3 _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.35 95.8 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 97.7 _ false diff --git a/data/abs/pyridine_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/pyridine_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a1a9954e --- /dev/null +++ b/data/abs/pyridine_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ true diff --git a/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat index 3194f7e1..4b5ec17a 100644 --- a/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ true diff --git a/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat index 3151be4b..1e595d9d 100644 --- a/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,11 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ true diff --git a/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat b/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat index cd07d520..ef6f5b33 100644 --- a/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.87 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.55 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.43 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.59 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.87 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false diff --git a/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat index 191f6c73..9a926055 100644 --- a/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.88 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.42 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.42 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false diff --git a/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyridine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 98% rename from data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/pyridine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index ef227975..9b828787 100644 --- a/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridine # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat index 2a72db72..1d786da6 100644 --- a/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.94 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.94 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/data/abs/pyridine_TBE_aug-cc-pVTZ.dat b/data/abs/pyridine_TBE_aug-cc-pVTZ.dat index 6c255d84..12b267db 100644 --- a/data/abs/pyridine_TBE_aug-cc-pVTZ.dat +++ b/data/abs/pyridine_TBE_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 87.9 _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 92.1 0.010 false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 89.7 0.011 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 93.2 _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.0 0.319 true - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 93.6 0.045 false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 90.5 0.291 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 98.5 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 97.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 97.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 95.8 _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 97.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.95 88.4 0.004 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 86.5 0.028 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.40 87.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 92.1 0.010 false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.76 89.7 0.011 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.82 93.2 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.38 93.6 0.045 false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 90.5 0.291 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 90.0 0.319 true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 98.5 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.46 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 97.3 _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.36 95.8 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 97.7 _ false diff --git a/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat index c27c563d..f5e465c7 100644 --- a/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat index 2c082479..97872cf3 100644 --- a/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat index a75e678d..a44214eb 100644 --- a/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.08 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.50 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat index 9d3926fd..fb790c53 100644 --- a/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat index 7bfd9944..c23eebf6 100644 --- a/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false diff --git a/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat index a1976c04..37343792 100644 --- a/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat @@ -8,13 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false diff --git a/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat index bdae3873..94b170fa 100644 --- a/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.44 88.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.86 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 86.3 0.028 false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.93 86.7 _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.26 86.7 0.005 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.72 90.3 0.005 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 91.5 0.036 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.10 96.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 98.3 _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.66 96.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 97.4 _ false diff --git a/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat index 537b0e95..d7ab85f0 100644 --- a/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat @@ -8,13 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.44 88.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.86 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 86.3 0.028 false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.93 86.7 _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.26 86.7 0.005 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.72 90.3 0.005 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 91.5 0.036 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.10 96.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 98.3 _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.66 96.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 97.4 _ false diff --git a/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 52% rename from data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/pyrimidine_CCSD(T)(a)_aug-cc-pVTZ.dat index a75e678d..a4f41c4d 100644 --- a/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,20 +1,17 @@ # Molecule : Pyrimidine # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.08 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.93 _ _ false diff --git a/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat index 128dae9b..f92d681c 100644 --- a/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.03 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.91 _ _ false diff --git a/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat index f4b9e928..1cbe2c12 100644 --- a/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.02 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat index 9a9e99cc..2de56c47 100644 --- a/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.88 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat index 094623ae..c7900f79 100644 --- a/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 7.22 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.23 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.07 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false diff --git a/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyrimidine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/pyrimidine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index b31aa003..f1c417f7 100644 --- a/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrimidine # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat index 5800369a..8eb78967 100644 --- a/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.90 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false diff --git a/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat b/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat index ef8e0d5b..d7f0e59b 100644 --- a/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat +++ b/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 88.6 0.005 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.85 88.5 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.38 86.3 0.028 false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 86.7 0.005 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 90.3 0.005 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 91.5 0.036 false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.09 96.8 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ true - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 96.5 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 97.4 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.44 88.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.85 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.38 86.3 0.028 false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.92 86.7 _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.26 86.7 0.005 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.70 90.3 0.005 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 91.5 0.036 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.09 96.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 98.3 _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.66 96.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 97.4 _ false diff --git a/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat index 749510a9..3c40806f 100644 --- a/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false diff --git a/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat index 53514d19..15af6e64 100644 --- a/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false diff --git a/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 882ab822..00000000 --- a/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.19 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false diff --git a/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat index 882ab822..2208977f 100644 --- a/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.19 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.87 _ _ false diff --git a/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat index 6d2dd277..742e6cd9 100644 --- a/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.14 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.26 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false diff --git a/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat index 36e961ae..411f4795 100644 --- a/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.86 _ _ false diff --git a/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat index 194d4dee..a84f7886 100644 --- a/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.86 _ _ false diff --git a/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat b/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat index 32048ba7..bf04ba04 100644 --- a/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.24 92.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.98 92.4 0.015 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.01 93.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 92.5 0.164 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 86.3 0.001 false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.83 92.6 0.003 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 98.3 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.21 97.6 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 97.8 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.92 97.4 _ false diff --git a/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat index e559cabe..d501a285 100644 --- a/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.24 92.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.98 92.4 0.015 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.01 93.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 92.5 0.164 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 86.3 0.001 false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.83 92.6 0.003 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 98.3 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.21 97.6 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 97.8 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.92 97.4 _ false diff --git a/data/abs/pyrrole_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/pyrrole_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9783b9ac --- /dev/null +++ b/data/abs/pyrrole_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ false diff --git a/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat index 7782131b..b6aaa802 100644 --- a/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.28 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ false diff --git a/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat index 753f217f..3e025c1e 100644 --- a/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ false diff --git a/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat b/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 375b6af7..00000000 --- a/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Pyrrole -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat b/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat index e14c0263..b7f934f8 100644 --- a/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false diff --git a/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat index 2ad5336b..68016be5 100644 --- a/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.33 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false diff --git a/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyrrole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/pyrrole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index b00d3358..0441c153 100644 --- a/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrrole # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat index 49a93658..dad41b56 100644 --- a/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.36 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.08 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.41 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.06 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false diff --git a/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat b/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat index 1f84726a..5bc478d4 100644 --- a/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat +++ b/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 92.9 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 92.4 0.015 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 93.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.26 92.5 0.164 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 86.3 0.001 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 92.6 0.003 false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 97.6 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 97.8 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 97.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.24 92.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.00 92.4 0.015 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.00 93.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 92.5 0.164 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 86.3 0.001 false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.83 92.6 0.003 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 98.3 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.21 97.6 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 97.8 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.91 97.4 _ false diff --git a/data/abs/sicl2_CC3_aug-cc-pVTZ.dat b/data/abs/sicl2_CC3_aug-cc-pVTZ.dat index 64a2a0a3..8f258e04 100644 --- a/data/abs/sicl2_CC3_aug-cc-pVTZ.dat +++ b/data/abs/sicl2_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.90 _ 0.031 false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.90 92.1 0.031 false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 98.7 _ false diff --git a/data/abs/sicl2_FCI_aug-cc-pVTZ.dat b/data/abs/sicl2_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 69% rename from data/abs/sicl2_FCI_aug-cc-pVTZ.dat rename to data/abs/sicl2_CCSD(T)(a)_aug-cc-pVTZ.dat index d1fa743a..f32fa4a9 100644 --- a/data/abs/sicl2_FCI_aug-cc-pVTZ.dat +++ b/data/abs/sicl2_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,12 +1,11 @@ # Molecule : \ce{SiCl2} # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.90 _ _ false diff --git a/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat b/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat index 4066af0f..76e47b4b 100644 --- a/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false diff --git a/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 2f95a9e2..00000000 --- a/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# Comment : -# code : -# method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat deleted file mode 100644 index be5d6e63..00000000 --- a/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# Comment : -# code : -# method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false diff --git a/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 8f55bfda..00000000 --- a/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# Comment : -# code : -# method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/sicl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 9af0c432..e78f335f 100644 --- a/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/sicl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{SiCl2} # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat deleted file mode 100644 index 5e2b6f62..00000000 --- a/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# Comment : -# code : -# method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/data/abs/sicl2_TBE_aug-cc-pVTZ.dat b/data/abs/sicl2_TBE_aug-cc-pVTZ.dat index 09372ac0..51210c7c 100644 --- a/data/abs/sicl2_TBE_aug-cc-pVTZ.dat +++ b/data/abs/sicl2_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 92.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 92.1 0.031 false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 98.7 _ false diff --git a/data/abs/silylidene_CC3_aug-cc-pVTZ.dat b/data/abs/silylidene_CC3_aug-cc-pVTZ.dat index 52b346bb..69601d53 100644 --- a/data/abs/silylidene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/silylidene_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ 0.033 false - 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 92.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 88.0 0.033 false diff --git a/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/silylidene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 78% rename from data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat rename to data/abs/silylidene_CCSD(T)(a)_aug-cc-pVTZ.dat index 287b5a2f..202c925c 100644 --- a/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat +++ b/data/abs/silylidene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ # Molecule : Silylidene # Comment : # code : -# method : CCSDTQ,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#4,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.79 _ _ false diff --git a/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/silylidene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/silylidene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 56a32707..59935ab8 100644 --- a/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/silylidene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Silylidene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 diff --git a/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/silylidene_SOS-ADC(2)_[QM]_aug-cc-pVTZ.dat similarity index 100% rename from data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat rename to data/abs/silylidene_SOS-ADC(2)_[QM]_aug-cc-pVTZ.dat diff --git a/data/abs/silylidene_TBE_aug-cc-pVTZ.dat b/data/abs/silylidene_TBE_aug-cc-pVTZ.dat index f35a0ae7..a58b612c 100644 --- a/data/abs/silylidene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/silylidene_TBE_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.11 92.3 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 88.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 88.0 0.033 false diff --git a/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat b/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ_addon.dat similarity index 95% rename from data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat rename to data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ_addon.dat index 3f2f60c5..c1fbae68 100644 --- a/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ_addon.dat @@ -1,9 +1,9 @@ # Molecule : Streptocyanine-C1 # Comment : -# code : +# code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,1 +# set : QUEST#1,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# diff --git a/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat index de705b12..96b61903 100644 --- a/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat +++ b/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 88.7 0.347 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 98.3 _ false diff --git a/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat b/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat index f7106018..09bd8cb8 100644 --- a/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 88.7 0.347 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 98.3 _ false diff --git a/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 70% rename from data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat rename to data/abs/streptocyanine-c1_CCSD(T)(a)_aug-cc-pVTZ.dat index ac9919c2..8857925b 100644 --- a/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat +++ b/data/abs/streptocyanine-c1_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{NH2} +# Molecule : Streptocyanine-C1 # Comment : # code : -# method : RO-CC3,aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 2 B_1 1 2 A_1 _ 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index c9494b97..00000000 --- a/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine-C1 -# Comment : -# code : -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.1 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/streptocyanine-c1_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index a5c1b22e..e2b96021 100644 --- a/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/streptocyanine-c1_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/streptocyanine-c3_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fddea4e4 --- /dev/null +++ b/data/abs/streptocyanine-c3_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false diff --git a/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/streptocyanine-c3_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 29c5b18c..6f0d4c1d 100644 --- a/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/streptocyanine-c3_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C3 # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/streptocyanine-c5_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..63be24bd --- /dev/null +++ b/data/abs/streptocyanine-c5_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false diff --git a/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/streptocyanine-c5_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index efe1e8f5..f4d399ec 100644 --- a/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/streptocyanine-c5_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C5 # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3/cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat index 14a4a989..20f345ab 100644 --- a/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat index ba4e4435..436b46c6 100644 --- a/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,18 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index d7811e86..00000000 --- a/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,25 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat index d7811e86..af4549ac 100644 --- a/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,18 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat index c27b7fdf..fb7f7c21 100644 --- a/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,18 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.54 _ _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.54 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 6.34 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..5478c434 --- /dev/null +++ b/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.54 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.54 _ _ true + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 6.34 _ _ true diff --git a/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat b/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat index d0174b1b..8b469db5 100644 --- a/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat +++ b/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.86 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.00 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.54 _ _ false diff --git a/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat index d73672ac..77f3eeb4 100644 --- a/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.79 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 5.95 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.47 _ _ false diff --git a/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat index 0125d7f1..4a742f16 100644 --- a/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.39 _ _ false diff --git a/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat index e5b85d09..6a664591 100644 --- a/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.39 _ _ false diff --git a/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat index 0b4d7967..5e6f218a 100644 --- a/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat index f2d2e24e..723e0b76 100644 --- a/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat @@ -8,18 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/data/abs/tetrazine_CC3_6-31+G(d)_double.dat b/data/abs/tetrazine_CC3_6-31+G(d)_double.dat index 5532a89b..eb53f2dd 100644 --- a/data/abs/tetrazine_CC3_6-31+G(d)_double.dat +++ b/data/abs/tetrazine_CC3_6-31+G(d)_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.64 0 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.64 0 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.35 5 _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat index abcdfa3f..719f48d3 100644 --- a/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat +++ b/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 2 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.33 5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.62 2 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.33 5 _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat b/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat index 44637dbb..64c27cd3 100644 --- a/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat +++ b/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.19 1 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.60 1 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.34 6 _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat b/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat index 7e5f033f..b7ae7b4d 100644 --- a/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.46 89.8 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.67 87.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.21 0.7 _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.91 83.1 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 85.4 0.055 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.46 81.7 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 87.7 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.62 0.7 _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.13 80.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 85.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.85 97.1 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.44 96.3 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.20 97.0 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 98.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 97.5 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.05 96.4 _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.35 5.7 _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 96.6 _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat index 9dd94363..f231b3d8 100644 --- a/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat @@ -8,18 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.46 89.8 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.67 87.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.21 0.7 _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.91 83.1 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 85.4 0.055 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.46 81.7 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 87.7 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.62 0.7 _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.13 80.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 85.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.85 97.1 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.44 96.3 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.20 97.0 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 98.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 97.5 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.05 96.4 _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.35 5.7 _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 96.6 _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat index a93b6ac3..e5fc63ef 100644 --- a/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat +++ b/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.21 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 1 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 6 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.21 0.7 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.62 0.7 _ true + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.35 5.7 _ true diff --git a/data/abs/tetrazine_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/tetrazine_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..73cfce00 --- /dev/null +++ b/data/abs/tetrazine_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat index 6574a900..77a36727 100644 --- a/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat index 7fcd9a02..f0f66891 100644 --- a/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,11 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.05 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.52 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.77 _ _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..1c7bd3b2 --- /dev/null +++ b/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.77 _ _ true diff --git a/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat b/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat index 346206f1..c8f9b319 100644 --- a/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat +++ b/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.86 _ _ false diff --git a/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat index ffa0e176..62e197b1 100644 --- a/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat +++ b/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.86 _ _ false diff --git a/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat b/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 664e65bf..00000000 --- a/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.53 _ _ false diff --git a/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat index a59486d0..ad338a15 100644 --- a/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.64 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.32 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.64 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat index 37bf7284..5ea6726a 100644 --- a/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.67 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.13 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.13 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat index 5eb07fb2..ce7ff584 100644 --- a/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.75 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.25 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.63 _ _ false diff --git a/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index 6c24a8d6..b3eeb552 100644 --- a/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.70 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.22 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.58 _ _ false diff --git a/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index d7592e0d..7b1f8918 100644 --- a/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.60 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.14 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.51 _ _ false diff --git a/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index 2ec40cf0..dc2c2b2b 100644 --- a/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.61 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.15 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.51 _ _ false diff --git a/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat index f14e6507..ce4417bb 100644 --- a/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.82 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.30 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.69 _ _ false diff --git a/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index 35787692..b0a76fa8 100644 --- a/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.78 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.27 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.64 _ _ false diff --git a/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index b20b3a89..319bf8f8 100644 --- a/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.57 _ _ false diff --git a/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index eda5577b..920dd258 100644 --- a/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.57 _ _ false diff --git a/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/tetrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 98% rename from data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/tetrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 924487db..d92c1aac 100644 --- a/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Tetrazine # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat index 3698e91c..7b3cdc62 100644 --- a/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.70 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat b/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat index 3fbf8ccd..66fbf18b 100644 --- a/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat +++ b/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 89.8 0.006 false - 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false - 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true - 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 83.1 _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 85.4 0.055 false - 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false - 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.15 0.7 _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 97.1 _ false - 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 96.3 _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 97.0 _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false - 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.51 5.7 _ true - 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 96.6 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.47 89.8 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.69 87.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.61 0.7 _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.93 83.1 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 85.4 0.055 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.45 81.7 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 87.7 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.15 0.7 _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.12 80.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.91 85.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.85 97.1 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.45 96.3 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.20 97.0 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 98.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 97.5 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.04 96.4 _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.51 5.7 _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 96.6 _ false diff --git a/data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c152afe2 --- /dev/null +++ b/data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.61 0.7 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.15 0.7 _ true + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.51 5.7 _ true diff --git a/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat b/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat index 8191fd57..ebe13a35 100644 --- a/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat index 5bda7010..b55942a5 100644 --- a/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat index a0811531..60163671 100644 --- a/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.56 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false diff --git a/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat index 91ed99c4..b5ae5c7b 100644 --- a/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.65 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.26 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.53 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false diff --git a/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat b/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat index a2b16541..9da14a99 100644 --- a/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.50 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false diff --git a/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat index 3c01443d..f8069bd5 100644 --- a/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.50 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false diff --git a/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat b/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat index dacd0fe2..b8c3f63a 100644 --- a/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.55 88.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.55 91.3 0.052 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 90.6 0.242 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.51 92.4 0.028 false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.61 91.6 0.023 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 97.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 98.7 _ false diff --git a/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat index 804af95c..750a383b 100644 --- a/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.55 88.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.55 91.3 0.052 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 90.6 0.242 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.51 92.4 0.028 false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.61 91.6 0.023 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 97.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 98.7 _ false diff --git a/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/thioacetone_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 56% rename from data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat rename to data/abs/thioacetone_CCSD(T)(a)_aug-cc-pVTZ.dat index a0811531..a4db6928 100644 --- a/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,17 +1,15 @@ # Molecule : Thioacetone # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 +# set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.56 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.52 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.62 _ _ false diff --git a/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat index 7ef2474c..a367c2d0 100644 --- a/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.57 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.52 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.62 _ _ false diff --git a/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat index fa576dfb..a5a5e92f 100644 --- a/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.57 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.66 _ _ false diff --git a/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat b/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat index e40ec5c2..aaf19ea7 100644 --- a/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.60 _ _ false diff --git a/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat index 32a26656..5d804cb3 100644 --- a/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.67 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false diff --git a/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat b/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat index 624f1d5d..5ce3be90 100644 --- a/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.59 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.30 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false diff --git a/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thioacetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 97% rename from data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/thioacetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index f985cf3c..00836dea 100644 --- a/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioacetone # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat index 1fe9a8ef..d333c15b 100644 --- a/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.72 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.76 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.25 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false diff --git a/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat b/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat index 3df5a99d..a8a62757 100644 --- a/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat +++ b/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.53 88.9 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 91.3 0.052 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 90.6 0.242 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 92.4 0.028 false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 91.6 0.023 false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 97.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 98.7 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.53 88.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.56 91.3 0.052 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 90.6 0.242 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.51 92.4 0.028 false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.61 91.6 0.023 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.33 97.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 98.7 _ false diff --git a/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/thioacrolein_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 79% rename from data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to data/abs/thioacrolein_CCSD(T)(a)_aug-cc-pVTZ.dat index 04cf9888..0bc27c7e 100644 --- a/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/data/abs/thioacrolein_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ -# Molecule : \ce{HPO} +# Molecule : Thioacrolein # Comment : # code : -# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#4,0 +# set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.16 _ _ false diff --git a/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thioacrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/thioacrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 2dae656f..ef5fde9e 100644 --- a/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/thioacrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioacrolein # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 4d56632a..55c4c1da 100644 --- a/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.62 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 9cf4e0a3..c7bd022a 100644 --- a/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.62 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat index 02f11c69..1741dbe6 100644 --- a/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.82 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat index e8b462e0..6bf29e57 100644 --- a/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.82 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index 220a472c..b70a66c3 100644 --- a/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.71 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 631ed8d9..3316c415 100644 --- a/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.71 _ _ false diff --git a/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat index 0493f355..72c89183 100644 --- a/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.82 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.64 _ _ false diff --git a/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat index 7ecb1835..9bf68ae8 100644 --- a/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.82 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.64 _ _ false diff --git a/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat index b9e330c9..df470f8f 100644 --- a/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 89.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.91 92.3 0.012 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 90.8 0.178 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 98.9 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.72 97.6 _ false diff --git a/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat index 73c8051a..bd011f68 100644 --- a/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 89.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.91 92.3 0.012 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 90.8 0.178 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 98.9 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.72 97.6 _ false diff --git a/data/abs/thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..61fa07bd --- /dev/null +++ b/data/abs/thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index b2ea91a2..260421dc 100644 --- a/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.90 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 63190b61..926089c2 100644 --- a/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index bbf5aeaf..00000000 --- a/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.73 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index 0e8fded3..18fc455f 100644 --- a/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.21 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.89 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.71 _ _ false diff --git a/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index c5b38dd0..25b16299 100644 --- a/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.97 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false diff --git a/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 3b16111f..451de5f8 100644 --- a/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.30 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.78 _ _ false diff --git a/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 5a39df2b..00000000 --- a/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.22 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.4 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.6 _ _ false diff --git a/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 9d0a348f..412d0179 100644 --- a/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 10dda62d..1fb8e113 100644 --- a/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.92 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.18 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.71 _ _ false diff --git a/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat index f29f82bc..9c8fc023 100644 --- a/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat +++ b/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.96 92.3 0.012 false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.72 97.6 _ false diff --git a/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat index b0507504..5cf9dbf2 100644 --- a/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.51 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.11 _ _ false diff --git a/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat index 47766e70..352f188d 100644 --- a/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,14 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.51 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.11 _ _ false diff --git a/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index e1575833..00000000 --- a/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Thiophene -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.13 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false diff --git a/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat index e1575833..77f3084e 100644 --- a/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,14 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.13 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.13 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.04 _ _ false diff --git a/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat index 2f2149a6..b567e870 100644 --- a/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,14 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.02 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.65 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.83 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.17 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.97 _ _ false diff --git a/data/abs/thiophene_CC2_aug-cc-pVTZ.dat b/data/abs/thiophene_CC2_aug-cc-pVTZ.dat index 533463b4..2d7925c1 100644 --- a/data/abs/thiophene_CC2_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_CC2_aug-cc-pVTZ.dat @@ -8,15 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.07 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.03 _ _ false diff --git a/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat index 2e001050..a3a1a490 100644 --- a/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.07 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.03 _ _ false diff --git a/data/abs/thiophene_CC3_aug-cc-pVTZ.dat b/data/abs/thiophene_CC3_aug-cc-pVTZ.dat index 8ee1cae1..e3ca6f23 100644 --- a/data/abs/thiophene_CC3_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_CC3_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 87.6 0.070 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 91.5 0.079 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.14 92.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.14 90.1 0.010 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.25 91.8 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.50 92.8 0.000 false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 92.4 0.082 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 86.5 0.314 true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 98.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 97.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.95 96.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.09 97.5 _ false diff --git a/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat index 79740e77..487c989b 100644 --- a/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat @@ -8,14 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 87.6 0.070 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 91.5 0.079 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.14 92.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.14 90.1 0.010 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.25 91.8 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.50 92.8 0.000 false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 92.4 0.082 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 86.5 0.314 true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 98.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 97.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.95 96.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.09 97.5 _ false diff --git a/data/abs/thiophene_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/thiophene_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..835fb29e --- /dev/null +++ b/data/abs/thiophene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.50 _ _ true diff --git a/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat index 45fdbd11..36a9decb 100644 --- a/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.33 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.46 _ _ true diff --git a/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat index f838615a..d386be56 100644 --- a/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.18 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.31 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ true diff --git a/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat b/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index d8519243..00000000 --- a/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thiophene -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false diff --git a/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat b/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat index 4418e80a..b3a886f8 100644 --- a/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.22 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.56 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.57 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.12 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.57 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat index 1cb70bb5..848d72d7 100644 --- a/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.17 _ _ false diff --git a/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thiophene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 98% rename from data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/thiophene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 4935f8df..608fef92 100644 --- a/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiophene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat index 5b06d7b1..0bb1275a 100644 --- a/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.24 _ _ false diff --git a/data/abs/thiophene_TBE_aug-cc-pVTZ.dat b/data/abs/thiophene_TBE_aug-cc-pVTZ.dat index 4b448987..3facf593 100644 --- a/data/abs/thiophene_TBE_aug-cc-pVTZ.dat +++ b/data/abs/thiophene_TBE_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 87.6 0.070 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 91.5 0.079 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 92.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 90.1 0.010 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 91.8 _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 92.8 0.000 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 92.4 0.082 false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 86.5 0.314 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.92 98.2 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.93 96.6 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 97.5 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 87.6 0.070 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 91.5 0.079 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.14 92.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.14 90.1 0.010 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.21 91.8 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.49 92.8 0.000 false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 92.4 0.082 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 86.5 0.314 true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 98.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 97.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.93 96.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.08 97.5 _ false diff --git a/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat index efde52e9..82e91979 100644 --- a/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat index 4689d48f..67c0312a 100644 --- a/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 9eef38c8..00000000 --- a/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Thiopropynal -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.97 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat index 9eef38c8..0c978fd3 100644 --- a/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.97 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat index 6c97b76c..05ebe752 100644 --- a/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.63 _ _ false diff --git a/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat index 9fc9dd22..b83f8f59 100644 --- a/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat index 6da87298..b4583d71 100644 --- a/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat index f80fcd9e..bd58fc1e 100644 --- a/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.05 87.5 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.81 97.2 _ false diff --git a/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat index f6065d19..e6b073da 100644 --- a/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.05 87.5 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.81 97.2 _ false diff --git a/data/abs/thiopropynal_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eb98112d --- /dev/null +++ b/data/abs/thiopropynal_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.07 _ _ false diff --git a/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat index 6447852a..95e8afd4 100644 --- a/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.07 _ _ false diff --git a/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat index 363732ff..8ee5b8da 100644 --- a/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index a4857dd1..00000000 --- a/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thiopropynal -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat index 59a2f4f0..1aa65b8d 100644 --- a/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat index 258f3dd9..12489754 100644 --- a/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thiopropynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 94% rename from data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/thiopropynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 18516603..04c346d3 100644 --- a/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiopropynal # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat index 44e11174..75561aaa 100644 --- a/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat b/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat index bccac7e9..2ea42516 100644 --- a/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat +++ b/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 87.5 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 97.2 _ false diff --git a/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat index 6f83a38f..8e6c260b 100644 --- a/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.18 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 6.89 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.65 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat index c4ae7e9b..9cfc0f82 100644 --- a/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.18 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 6.89 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.65 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index fffbadd4..00000000 --- a/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Triazine -# Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.29 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.77 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat index fffbadd4..6dfc6f50 100644 --- a/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.29 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.77 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.77 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat index 73ad878b..e5a17d0c 100644 --- a/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.68 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.88 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.68 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.88 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false diff --git a/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/data/abs/triazine_CC2_aug-cc-pVTZ.dat index ac003699..24929bda 100644 --- a/data/abs/triazine_CC2_aug-cc-pVTZ.dat +++ b/data/abs/triazine_CC2_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat index 7f6992fa..44a77c17 100644 --- a/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/data/abs/triazine_CC3_aug-cc-pVTZ.dat b/data/abs/triazine_CC3_aug-cc-pVTZ.dat index f0a911d2..a2b270c1 100644 --- a/data/abs/triazine_CC3_aug-cc-pVTZ.dat +++ b/data/abs/triazine_CC3_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.73 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.74 88.3 0.014 false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.78 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 85.7 _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 90.4 _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.35 90.9 0.016 false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.79 82.6 _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 90.0 0.451 false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.33 96.7 _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.51 96.6 _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.75 96.2 _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 98.2 _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 96.9 _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 97.6 _ false diff --git a/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat index cd762996..26537e10 100644 --- a/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.73 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.74 88.3 0.014 false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.78 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 85.7 _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 90.4 _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.35 90.9 0.016 false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.79 82.6 _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 90.0 0.451 false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.33 96.7 _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.51 96.6 _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.75 96.2 _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 98.2 _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 96.9 _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 97.6 _ false diff --git a/data/abs/triazine_CCSD(T)(a)_aug-cc-pVTZ.dat b/data/abs/triazine_CCSD(T)(a)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b70f13d3 --- /dev/null +++ b/data/abs/triazine_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.37 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 8.13 _ _ false diff --git a/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat index fab3367c..c502803e 100644 --- a/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.85 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.28 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.37 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.96 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.95 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.37 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.96 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.95 _ _ false diff --git a/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat index 8f660ccb..f70781a8 100644 --- a/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.99 _ _ false diff --git a/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat b/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 8d03012e..00000000 --- a/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Triazine -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.32 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.94 _ _ false diff --git a/data/abs/triazine_CCSD_aug-cc-pVTZ.dat b/data/abs/triazine_CCSD_aug-cc-pVTZ.dat index dba62410..40a9a220 100644 --- a/data/abs/triazine_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/triazine_CCSD_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.34 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.45 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 8.13 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 8.14 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.59 _ _ false diff --git a/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat index 9e947985..758807b2 100644 --- a/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.83 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.84 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.83 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.84 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/triazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 98% rename from data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/triazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 9a028611..3a309a60 100644 --- a/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/triazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Triazine # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat index 08080e75..408f0f79 100644 --- a/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false diff --git a/data/abs/triazine_TBE_aug-cc-pVTZ.dat b/data/abs/triazine_TBE_aug-cc-pVTZ.dat index ac49e117..26881d18 100644 --- a/data/abs/triazine_TBE_aug-cc-pVTZ.dat +++ b/data/abs/triazine_TBE_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 88.3 0.014 false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 90.4 _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.32 90.9 0.016 false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.78 82.6 _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 90.0 0.451 false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 96.7 _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 96.2 _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 98.2 _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 97.6 _ false + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.72 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.75 88.3 0.014 false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.78 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 85.7 _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 90.4 _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.32 90.9 0.016 false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.78 82.6 _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.94 90.0 0.451 false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.33 96.7 _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.51 96.6 _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.73 96.2 _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 98.2 _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 96.9 _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 97.6 _ false diff --git a/data/abs/water_ADC(2)_aug-cc-pVTZ.dat b/data/abs/water_ADC(2)_aug-cc-pVTZ.dat index 5456e1ab..a2760fc2 100644 --- a/data/abs/water_ADC(2)_aug-cc-pVTZ.dat +++ b/data/abs/water_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.15 _ _ false diff --git a/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat index 1ede0867..045fed0d 100644 --- a/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.15 _ _ false diff --git a/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat index a1cab4c9..3f9505a1 100644 --- a/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.87 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.07 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.24 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.43 _ _ false diff --git a/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat index 88d2a8b3..52a349b1 100644 --- a/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.87 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.07 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.24 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.43 _ _ false diff --git a/data/abs/water_ADC(3)_aug-cc-pVTZ.dat b/data/abs/water_ADC(3)_aug-cc-pVTZ.dat index c5c77a21..db79ccfc 100644 --- a/data/abs/water_ADC(3)_aug-cc-pVTZ.dat +++ b/data/abs/water_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 10.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.70 _ _ false diff --git a/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat index f8e4e48d..dc289f41 100644 --- a/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 10.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.70 _ _ false diff --git a/data/abs/water_CC2_aug-cc-pVTZ.dat b/data/abs/water_CC2_aug-cc-pVTZ.dat index af5d807b..9e3d23ab 100644 --- a/data/abs/water_CC2_aug-cc-pVTZ.dat +++ b/data/abs/water_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 8.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.20 _ _ false diff --git a/data/abs/water_CC2_aug-cc-pVTZ_addon.dat b/data/abs/water_CC2_aug-cc-pVTZ_addon.dat index 6836588d..86a045cb 100644 --- a/data/abs/water_CC2_aug-cc-pVTZ_addon.dat +++ b/data/abs/water_CC2_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 8.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.20 _ _ false diff --git a/data/abs/water_CC3_aug-cc-pVTZ.dat b/data/abs/water_CC3_aug-cc-pVTZ.dat index b39a29b2..e723def4 100644 --- a/data/abs/water_CC3_aug-cc-pVTZ.dat +++ b/data/abs/water_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.00 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.60 93.4 0.054 false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.38 93.6 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.97 93.6 0.100 false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.23 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.22 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.52 98.2 _ false diff --git a/data/abs/water_CC3_aug-cc-pVTZ_addon.dat b/data/abs/water_CC3_aug-cc-pVTZ_addon.dat index fa24c44f..70d7e5b9 100644 --- a/data/abs/water_CC3_aug-cc-pVTZ_addon.dat +++ b/data/abs/water_CC3_aug-cc-pVTZ_addon.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.00 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.60 93.4 0.054 false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.38 93.6 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.97 93.6 0.100 false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.23 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.22 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.52 98.2 _ false diff --git a/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/water_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 56% rename from data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat rename to data/abs/water_CCSD(T)(a)_aug-cc-pVTZ.dat index 7d586a68..07983902 100644 --- a/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat +++ b/data/abs/water_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,14 +1,13 @@ -# Molecule : Hydrogen sulfide +# Molecule : Water # Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.96 _ _ false diff --git a/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat index 88fe99db..2ef2d13a 100644 --- a/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.96 _ _ false diff --git a/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat index 321a5a0c..7f3c0846 100644 --- a/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.61 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.97 _ _ false diff --git a/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index a08dbfb2..00000000 --- a/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.53 _ _ false diff --git a/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/data/abs/water_CCSDT_aug-cc-pVTZ.dat index b87ffb13..e808e71c 100644 --- a/data/abs/water_CCSDT_aug-cc-pVTZ.dat +++ b/data/abs/water_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.25 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.50 _ _ false diff --git a/data/abs/water_CCSD_aug-cc-pVTZ.dat b/data/abs/water_CCSD_aug-cc-pVTZ.dat index 747de989..d0de82de 100644 --- a/data/abs/water_CCSD_aug-cc-pVTZ.dat +++ b/data/abs/water_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.36 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.49 _ _ false diff --git a/data/abs/water_CIS(D)_aug-cc-pVTZ.dat b/data/abs/water_CIS(D)_aug-cc-pVTZ.dat index 9f16b250..4729394d 100644 --- a/data/abs/water_CIS(D)_aug-cc-pVTZ.dat +++ b/data/abs/water_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.17 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.92 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.91 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 8.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.30 _ _ false diff --git a/data/abs/water_FCI_aug-cc-pVTZ.dat b/data/abs/water_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 88931ff1..00000000 --- a/data/abs/water_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.62 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.99 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.24 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false diff --git a/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/water_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 96% rename from data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/abs/water_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index b7b887d5..6a0874fa 100644 --- a/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/abs/water_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat index e1113e70..f19e35e1 100644 --- a/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.56 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.21 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.51 _ _ false diff --git a/data/abs/water_TBE_aug-cc-pVTZ.dat b/data/abs/water_TBE_aug-cc-pVTZ.dat index 8d0ebd6c..3ea6ef63 100644 --- a/data/abs/water_TBE_aug-cc-pVTZ.dat +++ b/data/abs/water_TBE_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 93.4 0.054 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 93.6 _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 93.6 0.100 false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 98.0 _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 98.2 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.62 93.4 0.054 false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.41 93.6 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.99 93.6 0.100 false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.25 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.24 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.54 98.2 _ false diff --git a/data/database.json b/data/database.json index 4aa90e9d..b0eb8fee 100644 --- a/data/database.json +++ b/data/database.json @@ -1,3104 +1,3079 @@ { "/QUESTDB_website/data/index.yaml": "sets:\n QUEST#1:\n - 10.1021/acs.jctc.8b00406\n - 10.1021/acs.jpclett.9b03652\n - 10.1002/wcms.1517\n QUEST#2:\n - 10.1021/acs.jctc.8b01205 \n QUEST#3:\n - 10.1021/acs.jctc.9b01216\n - 10.1021/acs.jpclett.9b03652\n - 10.1002/wcms.1517\n QUEST#4:\n - 10.1021/acs.jctc.0c00227\n - 10.1002/wcms.1517\n QUEST#5:\n - 10.1002/wcms.1517\nothers:\nreviews:\n - 10.1021/acs.jpclett.0c00014\n", "/QUESTDB_website/data/LICENSE": "## ODC Open Database License (ODbL)\n\n### Preamble\n\nThe Open Database License (ODbL) is a license agreement intended to\nallow users to freely share, modify, and use this Database while\nmaintaining this same freedom for others. Many databases are covered by\ncopyright, and therefore this document licenses these rights. Some\njurisdictions, mainly in the European Union, have specific rights that\ncover databases, and so the ODbL addresses these rights, too. Finally,\nthe ODbL is also an agreement in contract for users of this Database to\nact in certain ways in return for accessing this Database.\n\nDatabases can contain a wide variety of types of content (images,\naudiovisual material, and sounds all in the same database, for example),\nand so the ODbL only governs the rights over the Database, and not the\ncontents of the Database individually. Licensors should use the ODbL\ntogether with another license for the contents, if the contents have a\nsingle set of rights that uniformly covers all of the contents. If the\ncontents have multiple sets of different rights, Licensors should\ndescribe what rights govern what contents together in the individual\nrecord or in some other way that clarifies what rights apply. \n\nSometimes the contents of a database, or the database itself, can be\ncovered by other rights not addressed here (such as private contracts,\ntrade mark over the name, or privacy rights / data protection rights\nover information in the contents), and so you are advised that you may\nhave to consult other documents or clear other rights before doing\nactivities not covered by this License.\n\n------\n\nThe Licensor (as defined below) \n\nand \n\nYou (as defined below) \n\nagree as follows: \n\n### 1.0 Definitions of Capitalised Words\n\n\"Collective Database\" - Means this Database in unmodified form as part\nof a collection of independent databases in themselves that together are\nassembled into a collective whole. A work that constitutes a Collective\nDatabase will not be considered a Derivative Database.\n\n\"Convey\" - As a verb, means Using the Database, a Derivative Database,\nor the Database as part of a Collective Database in any way that enables\na Person to make or receive copies of the Database or a Derivative\nDatabase. Conveying does not include interaction with a user through a\ncomputer network, or creating and Using a Produced Work, where no\ntransfer of a copy of the Database or a Derivative Database occurs.\n\"Contents\" - The contents of this Database, which includes the\ninformation, independent works, or other material collected into the\nDatabase. For example, the contents of the Database could be factual\ndata or works such as images, audiovisual material, text, or sounds.\n\n\"Database\" - A collection of material (the Contents) arranged in a\nsystematic or methodical way and individually accessible by electronic\nor other means offered under the terms of this License.\n\n\"Database Directive\" - Means Directive 96/9/EC of the European\nParliament and of the Council of 11 March 1996 on the legal protection\nof databases, as amended or succeeded.\n\n\"Database Right\" - Means rights resulting from the Chapter III (\"sui\ngeneris\") rights in the Database Directive (as amended and as transposed\nby member states), which includes the Extraction and Re-utilisation of\nthe whole or a Substantial part of the Contents, as well as any similar\nrights available in the relevant jurisdiction under Section 10.4. \n\n\"Derivative Database\" - Means a database based upon the Database, and\nincludes any translation, adaptation, arrangement, modification, or any\nother alteration of the Database or of a Substantial part of the\nContents. This includes, but is not limited to, Extracting or\nRe-utilising the whole or a Substantial part of the Contents in a new\nDatabase.\n\n\"Extraction\" - Means the permanent or temporary transfer of all or a\nSubstantial part of the Contents to another medium by any means or in\nany form.\n\n\"License\" - Means this license agreement and is both a license of rights\nsuch as copyright and Database Rights and an agreement in contract.\n\n\"Licensor\" - Means the Person that offers the Database under the terms\nof this License. \n\n\"Person\" - Means a natural or legal person or a body of persons\ncorporate or incorporate.\n\n\"Produced Work\" - a work (such as an image, audiovisual material, text,\nor sounds) resulting from using the whole or a Substantial part of the\nContents (via a search or other query) from this Database, a Derivative\nDatabase, or this Database as part of a Collective Database. \n\n\"Publicly\" - means to Persons other than You or under Your control by\neither more than 50% ownership or by the power to direct their\nactivities (such as contracting with an independent consultant). \n\n\"Re-utilisation\" - means any form of making available to the public all\nor a Substantial part of the Contents by the distribution of copies, by\nrenting, by online or other forms of transmission.\n\n\"Substantial\" - Means substantial in terms of quantity or quality or a\ncombination of both. 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The individual items of\nthe Contents contained in this Database may be covered by other rights,\nincluding copyright, patent, data protection, privacy, or personality\nrights, and this License does not cover any rights (other than Database\nRights or in contract) in individual Contents contained in the Database.\nFor example, if used on a Database of images (the Contents), this\nLicense would not apply to copyright over individual images, which could\nhave their own separate licenses, or one single license covering all of\nthe rights over the images. \n\n### 3.0 Rights granted\n\n3.1 Subject to the terms and conditions of this License, the Licensor\ngrants to You a worldwide, royalty-free, non-exclusive, terminable (but\nonly under Section 9) license to Use the Database for the duration of\nany applicable copyright and Database Rights. These rights explicitly\ninclude commercial use, and do not exclude any field of endeavour. 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In those jurisdictions in\n which the right to collect royalties through any statutory or\n compulsory licensing scheme cannot be waived, the Licensor reserves\n the exclusive right to collect such royalties for any exercise by You\n of the rights granted under this License;\n\n b. Waivable compulsory license schemes. In those jurisdictions in\n which the right to collect royalties through any statutory or\n compulsory licensing scheme can be waived, the Licensor waives the\n exclusive right to collect such royalties for any exercise by You of\n the rights granted under this License; and,\n\n c. Voluntary license schemes. The Licensor waives the right to collect\n royalties, whether individually or, in the event that the Licensor is\n a member of a collecting society that administers voluntary licensing\n schemes, via that society, from any exercise by You of the rights\n granted under this License.\n\n3.3 The right to release the Database under different terms, or to stop\ndistributing or making available the Database, is reserved. Note that\nthis Database may be multiple-licensed, and so You may have the choice\nof using alternative licenses for this Database. Subject to Section\n10.4, all other rights not expressly granted by Licensor are reserved.\n\n### 4.0 Conditions of Use\n\n4.1 The rights granted in Section 3 above are expressly made subject to\nYour complying with the following conditions of use. These are important\nconditions of this License, and if You fail to follow them, You will be\nin material breach of its terms.\n\n4.2 Notices. If You Publicly Convey this Database, any Derivative\nDatabase, or the Database as part of a Collective Database, then You\nmust: \n\n a. Do so only under the terms of this License or another license\n permitted under Section 4.4;\n\n b. Include a copy of this License (or, as applicable, a license\n permitted under Section 4.4) or its Uniform Resource Identifier (URI)\n with the Database or Derivative Database, including both in the\n Database or Derivative Database and in any relevant documentation; and\n\n c. Keep intact any copyright or Database Right notices and notices\n that refer to this License.\n\n d. If it is not possible to put the required notices in a particular\n file due to its structure, then You must include the notices in a\n location (such as a relevant directory) where users would be likely to\n look for it.\n\n4.3 Notice for using output (Contents). Creating and Using a Produced\nWork does not require the notice in Section 4.2. However, if you\nPublicly Use a Produced Work, You must include a notice associated with\nthe Produced Work reasonably calculated to make any Person that uses,\nviews, accesses, interacts with, or is otherwise exposed to the Produced\nWork aware that Content was obtained from the Database, Derivative\nDatabase, or the Database as part of a Collective Database, and that it\nis available under this License.\n\n a. Example notice. The following text will satisfy notice under\n Section 4.3:\n\n Contains information from DATABASE NAME, which is made available\n here under the Open Database License (ODbL).\n\nDATABASE NAME should be replaced with the name of the Database and a\nhyperlink to the URI of the Database. \"Open Database License\" should\ncontain a hyperlink to the URI of the text of this License. If\nhyperlinks are not possible, You should include the plain text of the\nrequired URI's with the above notice.\n \n4.4 Share alike. \n\n a. Any Derivative Database that You Publicly Use must be only under\n the terms of: \n\n i. This License;\n\n ii. A later version of this License similar in spirit to this\n License; or\n\n iii. A compatible license. \n\n If You license the Derivative Database under one of the licenses\n mentioned in (iii), You must comply with the terms of that license. \n\n b. For the avoidance of doubt, Extraction or Re-utilisation of the\n whole or a Substantial part of the Contents into a new database is a\n Derivative Database and must comply with Section 4.4. \n\n c. Derivative Databases and Produced Works. A Derivative Database is\n Publicly Used and so must comply with Section 4.4. if a Produced Work\n created from the Derivative Database is Publicly Used.\n\n d. Share Alike and additional Contents. For the avoidance of doubt,\n You must not add Contents to Derivative Databases under Section 4.4 a\n that are incompatible with the rights granted under this License. \n\n e. Compatible licenses. Licensors may authorise a proxy to determine\n compatible licenses under Section 4.4 a iii. If they do so, the\n authorised proxy's public statement of acceptance of a compatible\n license grants You permission to use the compatible license.\n\n\n4.5 Limits of Share Alike. The requirements of Section 4.4 do not apply\nin the following:\n\n a. For the avoidance of doubt, You are not required to license\n Collective Databases under this License if You incorporate this\n Database or a Derivative Database in the collection, but this License\n still applies to this Database or a Derivative Database as a part of\n the Collective Database; \n\n b. Using this Database, a Derivative Database, or this Database as\n part of a Collective Database to create a Produced Work does not\n create a Derivative Database for purposes of Section 4.4; and\n\n c. Use of a Derivative Database internally within an organisation is\n not to the public and therefore does not fall under the requirements\n of Section 4.4.\n\n4.6 Access to Derivative Databases. If You Publicly Use a Derivative\nDatabase or a Produced Work from a Derivative Database, You must also\noffer to recipients of the Derivative Database or Produced Work a copy\nin a machine readable form of:\n\n a. The entire Derivative Database; or\n\n b. A file containing all of the alterations made to the Database or\n the method of making the alterations to the Database (such as an\n algorithm), including any additional Contents, that make up all the\n differences between the Database and the Derivative Database.\n\nThe Derivative Database (under a.) or alteration file (under b.) must be\navailable at no more than a reasonable production cost for physical\ndistributions and free of charge if distributed over the internet.\n\n4.7 Technological measures and additional terms\n\n a. This License does not allow You to impose (except subject to\n Section 4.7 b.) any terms or any technological measures on the\n Database, a Derivative Database, or the whole or a Substantial part of\n the Contents that alter or restrict the terms of this License, or any\n rights granted under it, or have the effect or intent of restricting\n the ability of any person to exercise those rights.\n\n b. Parallel distribution. You may impose terms or technological\n measures on the Database, a Derivative Database, or the whole or a\n Substantial part of the Contents (a \"Restricted Database\") in\n contravention of Section 4.74 a. only if You also make a copy of the\n Database or a Derivative Database available to the recipient of the\n Restricted Database:\n\n i. That is available without additional fee;\n\n ii. That is available in a medium that does not alter or restrict\n the terms of this License, or any rights granted under it, or have\n the effect or intent of restricting the ability of any person to\n exercise those rights (an \"Unrestricted Database\"); and\n\n iii. The Unrestricted Database is at least as accessible to the\n recipient as a practical matter as the Restricted Database.\n\n c. For the avoidance of doubt, You may place this Database or a\n Derivative Database in an authenticated environment, behind a\n password, or within a similar access control scheme provided that You\n do not alter or restrict the terms of this License or any rights\n granted under it or have the effect or intent of restricting the\n ability of any person to exercise those rights. \n\n4.8 Licensing of others. You may not sublicense the Database. Each time\nYou communicate the Database, the whole or Substantial part of the\nContents, or any Derivative Database to anyone else in any way, the\nLicensor offers to the recipient a license to the Database on the same\nterms and conditions as this License. You are not responsible for\nenforcing compliance by third parties with this License, but You may\nenforce any rights that You have over a Derivative Database. You are\nsolely responsible for any modifications of a Derivative Database made\nby You or another Person at Your direction. You may not impose any\nfurther restrictions on the exercise of the rights granted or affirmed\nunder this License.\n\n### 5.0 Moral rights\n\n5.1 Moral rights. This section covers moral rights, including any rights\nto be identified as the author of the Database or to object to treatment\nthat would otherwise prejudice the author's honour and reputation, or\nany other derogatory treatment:\n\n a. For jurisdictions allowing waiver of moral rights, Licensor waives\n all moral rights that Licensor may have in the Database to the fullest\n extent possible by the law of the relevant jurisdiction under Section\n 10.4; \n\n b. If waiver of moral rights under Section 5.1 a in the relevant\n jurisdiction is not possible, Licensor agrees not to assert any moral\n rights over the Database and waives all claims in moral rights to the\n fullest extent possible by the law of the relevant jurisdiction under\n Section 10.4; and\n\n c. For jurisdictions not allowing waiver or an agreement not to assert\n moral rights under Section 5.1 a and b, the author may retain their\n moral rights over certain aspects of the Database.\n\nPlease note that some jurisdictions do not allow for the waiver of moral\nrights, and so moral rights may still subsist over the Database in some\njurisdictions.\n\n### 6.0 Fair dealing, Database exceptions, and other rights not affected \n\n6.1 This License does not affect any rights that You or anyone else may\nindependently have under any applicable law to make any use of this\nDatabase, including without limitation:\n\n a. Exceptions to the Database Right including: Extraction of Contents\n from non-electronic Databases for private purposes, Extraction for\n purposes of illustration for teaching or scientific research, and\n Extraction or Re-utilisation for public security or an administrative\n or judicial procedure. \n\n b. Fair dealing, fair use, or any other legally recognised limitation\n or exception to infringement of copyright or other applicable laws. \n\n6.2 This License does not affect any rights of lawful users to Extract\nand Re-utilise insubstantial parts of the Contents, evaluated\nquantitatively or qualitatively, for any purposes whatsoever, including\ncreating a Derivative Database (subject to other rights over the\nContents, see Section 2.4). The repeated and systematic Extraction or\nRe-utilisation of insubstantial parts of the Contents may however amount\nto the Extraction or Re-utilisation of a Substantial part of the\nContents.\n\n### 7.0 Warranties and Disclaimer\n\n7.1 The Database is licensed by the Licensor \"as is\" and without any\nwarranty of any kind, either express, implied, or arising by statute,\ncustom, course of dealing, or trade usage. Licensor specifically\ndisclaims any and all implied warranties or conditions of title,\nnon-infringement, accuracy or completeness, the presence or absence of\nerrors, fitness for a particular purpose, merchantability, or otherwise.\nSome jurisdictions do not allow the exclusion of implied warranties, so\nthis exclusion may not apply to You.\n\n### 8.0 Limitation of liability\n\n8.1 Subject to any liability that may not be excluded or limited by law,\nthe Licensor is not liable for, and expressly excludes, all liability\nfor loss or damage however and whenever caused to anyone by any use\nunder this License, whether by You or by anyone else, and whether caused\nby any fault on the part of the Licensor or not. This exclusion of\nliability includes, but is not limited to, any special, incidental,\nconsequential, punitive, or exemplary damages such as loss of revenue,\ndata, anticipated profits, and lost business. This exclusion applies\neven if the Licensor has been advised of the possibility of such\ndamages.\n\n8.2 If liability may not be excluded by law, it is limited to actual and\ndirect financial loss to the extent it is caused by proved negligence on\nthe part of the Licensor.\n\n### 9.0 Termination of Your rights under this License\n\n9.1 Any breach by You of the terms and conditions of this License\nautomatically terminates this License with immediate effect and without\nnotice to You. For the avoidance of doubt, Persons who have received the\nDatabase, the whole or a Substantial part of the Contents, Derivative\nDatabases, or the Database as part of a Collective Database from You\nunder this License will not have their licenses terminated provided\ntheir use is in full compliance with this License or a license granted\nunder Section 4.8 of this License. Sections 1, 2, 7, 8, 9 and 10 will\nsurvive any termination of this License.\n\n9.2 If You are not in breach of the terms of this License, the Licensor\nwill not terminate Your rights under it. \n\n9.3 Unless terminated under Section 9.1, this License is granted to You\nfor the duration of applicable rights in the Database. \n\n9.4 Reinstatement of rights. If you cease any breach of the terms and\nconditions of this License, then your full rights under this License\nwill be reinstated:\n\n a. Provisionally and subject to permanent termination until the 60th\n day after cessation of breach; \n\n b. Permanently on the 60th day after cessation of breach unless\n otherwise reasonably notified by the Licensor; or\n\n c. Permanently if reasonably notified by the Licensor of the\n violation, this is the first time You have received notice of\n violation of this License from the Licensor, and You cure the\n violation prior to 30 days after your receipt of the notice.\n\nPersons subject to permanent termination of rights are not eligible to\nbe a recipient and receive a license under Section 4.8.\n\n9.5 Notwithstanding the above, Licensor reserves the right to release\nthe Database under different license terms or to stop distributing or\nmaking available the Database. Releasing the Database under different\nlicense terms or stopping the distribution of the Database will not\nwithdraw this License (or any other license that has been, or is\nrequired to be, granted under the terms of this License), and this\nLicense will continue in full force and effect unless terminated as\nstated above.\n\n### 10.0 General\n\n10.1 If any provision of this License is held to be invalid or\nunenforceable, that must not affect the validity or enforceability of\nthe remainder of the terms and conditions of this License and each\nremaining provision of this License shall be valid and enforced to the\nfullest extent permitted by law. \n\n10.2 This License is the entire agreement between the parties with\nrespect to the rights granted here over the Database. It replaces any\nearlier understandings, agreements or representations with respect to\nthe Database. \n\n10.3 If You are in breach of the terms of this License, You will not be\nentitled to rely on the terms of this License or to complain of any\nbreach by the Licensor. \n\n10.4 Choice of law. This License takes effect in and will be governed by\nthe laws of the relevant jurisdiction in which the License terms are\nsought to be enforced. If the standard suite of rights granted under\napplicable copyright law and Database Rights in the relevant\njurisdiction includes additional rights not granted under this License,\nthese additional rights are granted in this License in order to meet the\nterms of this License.\n", - "/QUESTDB_website/data/structures/QUEST1/hydrogen_sulfide.xyz": "3\nHydrogen sulfide,^1A_1,CC3,aug-cc-pVTZ\nS 0.00000000 0.00000000 -0.26652056\nH 0.00000000 0.96219289 0.66259489\nH 0.00000000 -0.96219289 0.66259489", - "/QUESTDB_website/data/structures/QUEST1/acetylene.xyz": "4\nAcetylene,^1\\Sigma_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.60351788\nC 0.00000000 0.00000000 -0.60351788\nH 0.00000000 0.00000000 1.66166429\nH 0.00000000 0.00000000 -1.66166429\n\n4\nAcetylene,^1A_u,CC3,aug-cc-pVTZ\nC 0.68564316 0.00000000 -0.00976886\nC -0.68564316 0.00000000 0.00976886\nH 1.28028433 0.00000000 0.90426692 \nH -1.28028433 0.00000000 -0.90426692\n\n4\nAcetylene,^1A_2,CC3,aug-cc-pVTZ\nC 0.00000000 0.67117931 -0.06205209\nC 0.00000000 -0.67117931 -0.06205209\nH 0.00000000 1.41439715 0.73888624\nH 0.00000000 -1.41439715 0.73888624", - "/QUESTDB_website/data/structures/QUEST1/cyclopropene.xyz": "7\nCyclopropene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.88277808\nC 0.00000000 0.64836859 0.47986540\nC 0.00000000 -0.64836859 0.47986540\nH 0.91153656 0.00000000 -1.47048371\nH -0.91153656 0.00000000 -1.47048371\nH 0.00000000 1.57612532 1.01642650\nH 0.00000000 -1.57612532 1.01642650", - "/QUESTDB_website/data/structures/QUEST1/nitrosomethane.xyz": "6\nNitrosomethane,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.94419297 0.00000000 -0.56740524\nN -0.00286683 0.00000000 0.57183096\nO 1.15791903 0.00000000 0.22993880\nH -0.40928669 0.00000000 -1.51564611\nH -1.57415127 0.88267715 -0.45733920\nH -1.57415127 -0.88267715 -0.45733920\n\n6\nNitrosomethane,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.98589034 0.00000000 -0.56111355\nN 0.00337982 0.00000000 0.54265012\nO -1.20082518 0.00000000 0.25241483\nH 1.97171497 0.00000000 -0.11162916\nH 0.83869903 0.89412308 -1.16936112\nH 0.83869903 -0.89412308 -1.16936112", - "/QUESTDB_website/data/structures/QUEST1/streptocyanine-c1.xyz": "8\nStreptocyanine-C1,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.42592856\nN 0.00000000 1.16113896 -0.17770068\nN 0.00000000 -1.16113896 -0.17770068\nH 0.00000000 0.00000000 1.50517557\nH 0.00000000 1.25403524 -1.18203359\nH 0.00000000 -1.25403524 -1.18203359\nH 0.00000000 2.00776527 0.36724478\nH 0.00000000 -2.00776527 0.36724478", - "/QUESTDB_website/data/structures/QUEST1/acetaldehyde.xyz": "7\nAcetaldehyde,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.00124094 0.00000000 0.46104598\nC -0.93054640 0.00000000 -0.71424991\nO 1.20624568 0.00000000 0.38083840\nH -0.49162964 0.00000000 1.44957198\nH -1.57671241 0.87868017 -0.66257994\nH -1.57671241 -0.87868017 -0.66257994\nH -0.37065389 0.00000000 -1.64609256", - "/QUESTDB_website/data/structures/QUEST1/methanimine.xyz": "5\nMethanimine,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.05660421 0.00000000 0.58786894\nN 0.05696070 0.00000000 -0.68622506\nH -0.84213766 0.00000000 1.20280208\nH 1.00795114 0.00000000 1.10806523\nH -0.89936939 0.00000000 -1.03833820\n", - "/QUESTDB_website/data/structures/QUEST1/hydrogen_chloride.xyz": "2\nHydrogen chloride,^1\\Sigma^+,CC3,aug-cc-pVTZ\nCl 0.00000000 0.00000000 -0.01317536\nH 0.00000000 0.00000000 1.26199843", - "/QUESTDB_website/data/structures/QUEST1/formaldehyde.xyz": "4\nFormaldehyde,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.60298508\nO 0.00000000 0.00000000 0.60539399\nH 0.00000000 0.93467313 -1.18217476\nH 0.00000000 -0.93467313 -1.18217476\n\n4\nFormaldehyde,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.05261453 0.00000000 0.67243114\nO 0.01051633 0.00000000 -0.65237250\nH 0.22637595 0.93521292 1.15609813\nH 0.22637595 -0.93521292 1.15609813\n", - "/QUESTDB_website/data/structures/QUEST1/carbon_monoxide.xyz": "2\nCarbon monoxide,^1\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.66116488\nO 0.00000000 0.00000000 0.47237899", - "/QUESTDB_website/data/structures/QUEST1/thioformaldehyde.xyz": "4\nThioformaldehyde,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.10427274\nS 0.00000000 0.00000000 0.51463116\nH 0.00000000 0.91895736 -1.67756323\nH 0.00000000 -0.91895736 -1.67756323\n\n4\nThioformaldehyde,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.16554829\nS 0.00000000 0.00000000 0.54355587\nH 0.00000000 0.93470789 -1.70347110\nH 0.00000000 -0.93470789 -1.70347110", - "/QUESTDB_website/data/structures/QUEST1/water.xyz": "3\nWater,^1A_1,CC3,aug-cc-pVTZ\nO 0.00000000 0.00000000 -0.06990256\nH 0.00000000 0.75753241 0.51843495\nH 0.00000000 -0.75753241 0.51843495", - "/QUESTDB_website/data/structures/QUEST1/formamide.xyz": "6\nFormamide,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.00096902 0.00000000 0.41970790\nO 1.20026470 0.00000000 0.23240841\nN -0.93604058 0.00000000 -0.56208803\nH -0.44521509 0.00000000 1.42281192\nH -0.64165073 0.00000000 -1.52189729\nH -1.91365033 0.00000000 -0.34413091", - "/QUESTDB_website/data/structures/QUEST1/diazomethane.xyz": "5\nDiazomethane,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.22149978\nN 0.00000000 0.00000000 0.07650786\nN 0.00000000 0.00000000 1.21670126\nH 0.00000000 0.95185857 -1.71597520\nH 0.00000000 -0.95185857 -1.71597520\n\n5\nDiazomethane,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.95360965 0.00000000 -0.54711349\nN -0.00922733 0.00000000 0.44843717\nN -1.19172700 0.00000000 0.28594082 \nH 1.98060759 0.00000000 -0.23482722\nH 0.63562410 0.00000000 -1.57896028", - "/QUESTDB_website/data/structures/QUEST1/ketene.xyz": "5\nKetene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.29547953\nC 0.00000000 0.00000000 0.01851350\nO 0.00000000 0.00000000 1.18357846\nH 0.00000000 0.93893013 -1.81881376\nH 0.00000000 -0.93893013 -1.81881376\n\n5\nKetene,^1A^\\prime,CC3,aug-cc-pVTZ\nC 1.08114240 0.00000000 -0.49243496\nC 0.00212157 0.00000000 0.44202910\nO -1.18382434 0.00000000 0.24863171\nH 0.86575253 0.00000000 -1.55412662\nH 2.09666784 0.00000000 -0.14102122\n", - "/QUESTDB_website/data/structures/QUEST1/dinitrogen.xyz": "2\nDinitrogen,^1\\Sigma_g,CC3,aug-cc-pVTZ\nN 0.00000000 0.00000000 0.55038998\nN 0.00000000 0.00000000 -0.55038998", - "/QUESTDB_website/data/structures/QUEST1/ammonia.xyz": "4\nAmmonia,^1A_1,CC3,aug-cc-pVTZ\nN 0.06775910 0.00000000 0.00000000\nH -0.31382291 0.46874559 -0.81189118\nH -0.31382291 -0.93749118 0.00000000\nH -0.31382291 0.46874559 0.81189118\n", - "/QUESTDB_website/data/structures/QUEST1/ethylene.xyz": "6\nEthylene,^1A_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.66690396 0.00000000\nC 0.00000000 -0.66690396 0.00000000\nH 0.00000000 1.22952195 0.92229064\nH 0.00000000 -1.22952195 0.92229064\nH 0.00000000 1.22952195 -0.92229064\nH 0.00000000 -1.22952195 -0.92229064", - "/QUESTDB_website/data/structures/QUEST4/hccl.xyz": "3\n\\ce{HCCl},^1A^\\prime,CC3,aug-cc-pVTZ\nH -0.99521495 0.00000000 -0.07579894\nCl 1.20948440 0.00000000 -0.22892822\nC -0.21426945 0.00000000 0.69937099", - "/QUESTDB_website/data/structures/QUEST4/h2bo.xyz": "4\n\\ce{H2BO},^2B_2,CC3,aug-cc-pVTZ\nO 0.00000000 0.00000000 0.62104383\nB 0.00000000 0.00000000 -0.67276117\nH 0.00000000 1.04973300 -1.25364516\nH 0.00000000 -1.04973300 -1.25364516", - "/QUESTDB_website/data/structures/QUEST4/nco.xyz": "3\n\\ce{NCO},^2\\Pi,CC3,aug-cc-pVTZ\nN 0.00000000 0.00000000 -1.26655156\nC 0.00000000 0.00000000 -0.03830257\nO 0.00000000 0.00000000 1.13756443", - "/QUESTDB_website/data/structures/QUEST4/bh2.xyz": "3\n\\ce{BH2},^2A_1,CC3,aug-cc-pVTZ\nB 0.00000000 0.00000000 0.07929680\nH 0.00000000 1.06427600 -0.43311221\nH 0.00000000 -1.06427600 -0.43311221", - "/QUESTDB_website/data/structures/QUEST4/cno.xyz": "3\n\\ce{CNO},^2\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.32654521\nN 0.00000000 0.00000000 -0.11854721\nO 0.00000000 0.00000000 1.09900979", - "/QUESTDB_website/data/structures/QUEST4/ch3.xyz": "4\n\\ce{CH3},^2A_2^{\\prime\\prime},CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.00000000\nH 0.00000000 0.00000000 1.07623800\nH 0.00000000 0.93205000 -0.53811900\nH 0.00000000 -0.93205000 -0.53811900", - "/QUESTDB_website/data/structures/QUEST4/hoc.xyz": "3\n\\ce{HOC},^2A^\\prime,CC3,aug-cc-pVTZ\nH 0.00000000 0.96311826 0.79827222\nO 0.00000000 0.51048596 -0.06819948\nC 0.00000000 -0.76131950 0.02386051", - "/QUESTDB_website/data/structures/QUEST4/allyl.xyz": "8\nAllyl,^2A_2,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.43948555\nC 0.00000000 1.22230000 -0.20491245\nC 0.00000000 -1.22230000 -0.20491245\nH 0.00000000 0.00000000 1.52163355\nH 0.00000000 2.14865500 0.34693155\nH 0.00000000 -2.14865500 0.34693155\nH 0.00000000 1.27563400 -1.28433045\nH 0.00000000 -1.27563400 -1.28433045", - "/QUESTDB_website/data/structures/QUEST4/f2bs.xyz": "4\n\\ce{F2BS},^2B_2,CC3,aug-cc-pVTZ\nS 0.00000000 0.00000000 1.40211314\nB 0.00000000 0.00000000 -0.39374086\nF 0.00000000 1.13333500 -1.06571186\nF 0.00000000 -1.13333500 -1.06571186", - "/QUESTDB_website/data/structures/QUEST4/cclf.xyz": "3\n\\ce{CClF},^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.15756826 0.00000000 0.78301862\nF 1.14821011 0.00000000 -0.05593339\nCl -1.30577836 0.00000000 -0.17368824", - "/QUESTDB_website/data/structures/QUEST4/h2ps.xyz": "4\n\\ce{H2PS},^2A^\\prime,CC3,aug-cc-pVTZ\nP 0.00000000 0.96307350 -0.05698841\nS 0.00000000 -1.02505786 0.01104311\nH 1.07826500 1.46018038 0.70055526\nH -1.07826500 1.46018038 0.70055526", - "/QUESTDB_website/data/structures/QUEST4/h2po.xyz": "4\n\\ce{H2PO},^2A^\\prime,CC3,aug-cc-pVTZ\nP 0.00000000 0.46444181 -0.05297517\nO 0.00000000 -1.03672337 0.03017006\nH 1.10122600 1.08986752 0.57463978\nH -1.10122600 1.08986752 0.57463978", - "/QUESTDB_website/data/structures/QUEST4/silylidene.xyz": "4\nSilylidene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.10883755\nSi 0.00000000 0.00000000 0.60851638\nH 0.00000000 0.90452009 -1.70868401\nH 0.00000000 -0.90452009 -1.70868401", - "/QUESTDB_website/data/structures/QUEST4/difluorodiazirine.xyz": "5\nDifluorodiazirine,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.08087430\nF 0.00000000 1.09051409 -0.83454859\nF 0.00000000 -1.09051409 -0.83454859\nN 0.63703539 0.00000000 1.16718935\nN -0.63703539 0.00000000 1.16718935", - "/QUESTDB_website/data/structures/QUEST4/co+.xyz": "2\n\\ce{CO+},^2\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.63672810\nO 0.00000000 0.00000000 0.47769790", - "/QUESTDB_website/data/structures/QUEST4/hcp.xyz": "3\n\\ce{HCP},^1\\Sigma^+,CC3,aug-cc-pVTZ\nH 0.00000000 0.00000000 -2.13306279\nC 0.00000000 0.00000000 -1.06730620\nP 0.00000000 0.00000000 0.48367655", - "/QUESTDB_website/data/structures/QUEST4/cf2.xyz": "3\n\\ce{CF2},^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.60416558\nF 0.00000000 1.03089339 0.19110948\nF 0.00000000 -1.03089339 0.19110948", - "/QUESTDB_website/data/structures/QUEST4/vinyl.xyz": "5\nVinyl,^2A^{\\prime\\prime},CC3,aug-cc-pVTZ\nC 0.00000000 0.61791845 -0.02277127\nC 0.00000000 -0.68764125 0.08366330\nH 0.00000000 1.26171515 0.84563482\nH 0.00000000 1.10470574 -0.99484421\nH 0.00000000 -1.53624338 -0.57582160", - "/QUESTDB_website/data/structures/QUEST4/cn.xyz": "2\n\\ce{CN},^2\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.62947686\nN 0.00000000 0.00000000 0.53943315", - "/QUESTDB_website/data/structures/QUEST4/nitromethyl.xyz": "6\nNitromethyl,^2B_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.36748442\nN 0.00000000 0.00000000 0.04599858\nO 0.00000000 -1.09389200 0.60907358\nO 0.00000000 1.09389200 0.60907358\nH 0.00000000 0.96128400 -1.84479843\nH 0.00000000 -0.96128400 -1.84479843", - "/QUESTDB_website/data/structures/QUEST4/hco.xyz": "3\n\\ce{HCO},^2A^\\prime,CC3,aug-cc-pVTZ\nH 0.00000000 -1.34960560 0.73977971\nC 0.00000000 -0.62073003 -0.10078798\nO 0.00000000 0.55073296 0.02900217", - "/QUESTDB_website/data/structures/QUEST4/formylfluoride.xyz": "4\nFormylfluoride,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.00283691 0.00000000 0.39858135\nO 1.15027151 0.00000000 0.11794170\nH -0.44369578 0.00000000 1.38983618\nF -0.97395764 0.00000000 -0.52586324", - "/QUESTDB_website/data/structures/QUEST4/hps.xyz": "3\n\\ce{HPS},^1A^\\prime,CC3,aug-cc-pVTZ\nH -1.35616985 0.00000000 1.25042461\nP 0.04823017 0.00000000 0.96611112\nS 0.04205367 0.00000000 -0.98309574", - "/QUESTDB_website/data/structures/QUEST4/oh.xyz": "2\n\\ce{OH},^2\\Pi,CC3,aug-cc-pVTZ\nO 0.00000000 0.00000000 -0.05749385\nH 0.00000000 0.00000000 0.91246915", - "/QUESTDB_website/data/structures/QUEST4/ccl2.xyz": "3\n\\ce{CCl2},^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.85155553\nCl 0.00000000 1.40422788 0.14606856\nCl 0.00000000 -1.40422788 0.14606856", - "/QUESTDB_website/data/structures/QUEST4/nh2.xyz": "3\n\\ce{NH2},^2B_1,CC3,aug-cc-pVTZ\nN 0.00000000 0.00000000 0.04231680\nH 0.00000000 0.42445251 -0.29398220\nH 0.00000000 -0.42445251 -0.29398220", - "/QUESTDB_website/data/structures/QUEST4/carbonylfluoride.xyz": "4\nCarbonylfluoride,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.16220675\nO 0.00000000 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0.66133002\nN 0.00000000 -1.19421138 0.66133002\nN 0.00000000 1.19421138 -0.66133002\nN 0.00000000 -1.19421138 -0.66133002\nH 0.00000000 0.00000000 2.33817427\nH 0.00000000 0.00000000 -2.33817427", - "/QUESTDB_website/data/structures/QUEST2/nitroxyl.xyz": "3\nNitroxyl,^1A^\\prime,CC3,aug-cc-pVTZ\nO 0.11165478 0.00000000 1.14017824\nN -0.23694895 0.00000000 -0.01899356\nH 0.62529418 0.00000000 -0.62118467", - "/QUESTDB_website/data/structures/QUEST2/formaldehyde.xyz": "4\nFormaldehyde,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.60298508\nO 0.00000000 0.00000000 0.60539399\nH 0.00000000 0.93467313 -1.18217476\nH 0.00000000 -0.93467313 -1.18217476", - "/QUESTDB_website/data/structures/QUEST2/carbon_trimer.xyz": "3\nCarbon trimer,^1\\Sigma_g^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.00000000\nC 0.00000000 0.00000000 1.29831307\nC 0.00000000 0.00000000 -1.29831307", - "/QUESTDB_website/data/structures/QUEST2/hexatriene.xyz": "14\nHexatriene,^1A_g,CCSD(T),aug-cc-pVTZ\nC -0.0001310 0.6729979 0.0000000\nC 0.0001310 -0.6729979 0.0000000\nC 1.2017199 1.4805689 0.0000000\nC -1.2017199 -1.4805689 0.0000000\nC 1.2017199 2.8212388 0.0000000\nC -1.2017199 -2.8212388 0.0000000\nH -0.9492399 1.2000629 0.0000000\nH 0.9492399 -1.2000629 0.0000000\nH 2.1457369 0.9483699 0.0000000\nH -2.1457369 -0.9483699 0.0000000\nH 0.2740430 3.3784027 0.0000000\nH -0.2740430 -3.3784027 0.0000000\nH 2.1225609 3.3850807 0.0000000\nH -2.1225609 -3.3850807 0.0000000", - "/QUESTDB_website/data/structures/QUEST2/benzene.xyz": "12\nBenzene,^1A_{1g},CC3,aug-cc-pVTZ\nC 0.00000000 1.39250319 0.00000000\nC -1.20594314 0.69625160 0.00000000\nC -1.20594314 -0.69625160 0.00000000\nC 0.00000000 -1.39250319 0.00000000\nC 1.20594314 -0.69625160 0.00000000\nC 1.20594314 0.69625160 0.00000000\nH -2.14171677 1.23652075 0.00000000\nH -2.14171677 -1.23652075 0.00000000\nH 0.00000000 -2.47304151 0.00000000\nH 2.14171677 -1.23652075 0.00000000\nH 2.14171677 1.23652075 0.00000000\nH 0.00000000 2.47304151 0.00000000", - "/QUESTDB_website/data/structures/QUEST2/carbon_dimer.xyz": "2\nCarbon dimer,^1\\Sigma_g^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.62402126\nC 0.00000000 0.00000000 -0.62402126", - "/QUESTDB_website/data/structures/QUEST2/pyrazine.xyz": "10\nPyrazine,^1A_g,CC3,aug-cc-pVTZ\nN -1.41089287 0.00000000 0.00000000\nN 1.41089287 0.00000000 0.00000000\nC -0.69592552 1.12814594 0.00000000\nC -0.69592552 -1.12814594 0.00000000\nC 0.69592552 1.12814594 0.00000000\nC 0.69592552 -1.12814594 0.00000000\nH -1.24480592 2.05718388 0.00000000\nH -1.24480592 -2.05718388 0.00000000\nH 1.24480592 2.05718388 0.00000000\nH 1.24480592 -2.05718388 0.00000000", - "/QUESTDB_website/data/structures/QUEST2/ethylene.xyz": "6\nEthylene,^1A_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.66690396 0.00000000\nC 0.00000000 -0.66690396 0.00000000\nH 0.00000000 1.22952195 0.92229064\nH 0.00000000 -1.22952195 0.92229064\nH 0.00000000 1.22952195 -0.92229064\nH 0.00000000 -1.22952195 -0.92229064", - "/QUESTDB_website/data/structures/QUEST2/beryllium.xyz": "1\nBeryllium,^1S\nBe 0.00000000 0.00000000 0.00000000\n", - "/QUESTDB_website/data/structures/QUEST2/glyoxal.xyz": "6\nGlyoxal,^1A_g,CC3,aug-cc-pVTZ\nC 0.64221096 0.40132913 0.00000000\nC -0.64221096 -0.40132913 0.00000000\nO 1.72290261 -0.13998423 0.00000000\nO -1.72290261 0.13998423 0.00000000\nH 0.50872597 1.49166188 0.00000000\nH -0.50872597 -1.49166188 0.00000000", - "/QUESTDB_website/data/structures/QUEST2/acrolein.xyz": "8\nAcrolein,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.59080028 -0.36168618 0.00000000\nC 0.63844091 0.44299839 0.00000000\nC 1.83535092 -0.15278741 0.00000000\nO -1.71276891 0.10153431 0.00000000\nH -0.42659017 -1.45390030 0.00000000\nH 0.52229692 1.51669338 0.00000000\nH 2.75664742 0.40981367 0.00000000\nH 1.91007339 -1.23298686 0.00000000", - "/QUESTDB_website/data/structures/QUEST5/cyclopentadienethione.xyz": "10\nCyclopentadienethione,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.28955986\nC 0.00000000 1.18215089 -0.59082034\nC 0.00000000 -1.18215089 -0.59082034\nC 0.00000000 0.74411969 -1.86472487\nC 0.00000000 -0.74411969 -1.86472487\nS 0.00000000 0.00000000 1.92262669\nH 0.00000000 2.19382547 -0.22612803 \nH 0.00000000 -2.19382547 -0.22612803 \nH 0.00000000 1.34987932 -2.75652754\nH 0.00000000 -1.34987932 -2.75652754", - "/QUESTDB_website/data/structures/QUEST5/cyclopentadienone.xyz": "10\nCyclopentadienone,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.76853878\nC 0.00000000 1.19974276 -0.13448057\nC 0.00000000 -1.19974276 -0.13448057\nC 0.00000000 0.74909075 -1.39624830\nC 0.00000000 -0.74909075 -1.39624830\nO 0.00000000 0.00000000 1.98144505\nH 0.00000000 2.21416694 0.22305399\nH 0.00000000 -2.21416694 0.22305399\nH 0.00000000 1.34284493 -2.29584273\nH 0.00000000 -1.34284493 -2.29584273", - "/QUESTDB_website/data/structures/QUEST5/thioacrolein.xyz": "8\nThioacrolein,^1A^\\prime,CC3,aug-cc-pVTZ\nC 2.26325482 0.00000000 -0.46737002\nC 0.93372806 0.00000000 -0.65617151\nC 0.00471961 0.00000000 0.45188177\nS -1.62198503 0.00000000 0.30987938\nH 2.95091478 0.00000000 -1.29950822\nH 2.68266516 0.00000000 0.52991541\nH 0.51127228 0.00000000 -1.65069059\nH 0.46096733 0.00000000 1.43807578", - "/QUESTDB_website/data/structures/QUEST5/octatetraene.xyz": "18\nOctatetraene,^1A_g,CC3,cc-pVTZ\nC 0.63315647 0.34288002 0.00000000\nC -0.63315647 -0.34288002 0.00000000\nC 1.82960447 -0.28027717 0.00000000\nC -1.82960447 0.28027717 0.00000000\nC 3.09941759 0.41077696 0.00000000\nC -3.09941759 -0.41077696 0.00000000\nC 4.28911826 -0.21008686 0.00000000\nC -4.28911826 0.21008686 0.00000000\nH 0.60756424 1.42510016 0.00000000\nH -0.60756424 -1.42510016 0.00000000\nH 1.85721281 -1.36229600 0.00000000\nH -1.85721281 1.36229600 0.00000000\nH 3.06377334 1.49139201 0.00000000\nH -3.06377334 -1.49139201 0.00000000\nH 4.35256837 -1.28854704 0.00000000\nH -4.35256837 1.28854704 0.00000000\nH 5.21370282 0.34408654 0.00000000\nH -5.21370282 -0.34408654 0.00000000", - "/QUESTDB_website/data/structures/QUEST5/streptocyanine-c5.xyz": "16\nStreptocyanine-C5,^1A_1,CC3/cc-pVTZ\nC 0.00000000 0.00000000 0.24795892\nC 0.00000000 1.23531029 -0.38408683\nC 0.00000000 -1.23531029 -0.38408683\nC 0.00000000 2.38992520 0.37451764\nC 0.00000000 -2.38992520 0.37451764\nN 0.00000000 3.62239341 -0.10342271\nN 0.00000000 -3.62239341 -0.10342271\nH 0.00000000 0.00000000 1.33181441\nH 0.00000000 1.29625530 -1.46127206\nH 0.00000000 -1.29625530 -1.46127206\nH 0.00000000 2.31129176 1.45253262\nH 0.00000000 -2.31129176 1.45253262\nH 0.00000000 4.41659809 0.51113834\nH 0.00000000 -4.41659809 0.51113834\nH 0.00000000 3.80023786 -1.09357830\nH 0.00000000 -3.80023786 -1.09357830", - "/QUESTDB_website/data/structures/QUEST5/maleimide.xyz": "10\nMaleimide,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 1.15016879 0.13317038\nC 0.00000000 -1.15016879 0.13317038\nC 0.00000000 0.66791856 -1.28160874\nC 0.00000000 -0.66791856 -1.28160874\nN 0.00000000 0.00000000 0.91200910\nO 0.00000000 2.28979857 0.53524897\nO 0.00000000 -2.28979857 0.53524897\nH 0.00000000 0.00000000 1.91671213\nH 0.00000000 1.34909216 -2.11477390\nH 0.00000000 -1.34909216 -2.11477390", - "/QUESTDB_website/data/structures/QUEST5/aza-naphthalene.xyz": "14\nAza-naphthalene,^1A_g,CC3/cc-pVTZ\nC 0.00000000 0.70770032 0.00000000\nC 0.00000000 -0.70770032 0.00000000\nC 2.25666080 0.70974464 0.00000000\nC -2.25666080 0.70974464 0.00000000\nC 2.25666080 -0.70974464 0.00000000\nC -2.25666080 -0.70974464 0.00000000\nN 1.15520116 1.42251481 0.00000000\nN -1.15520116 1.42251481 0.00000000\nN 1.15520116 -1.42251481 0.00000000\nN -1.15520116 -1.42251481 0.00000000\nH 3.19442032 1.24604053 0.00000000\nH -3.19442032 1.24604053 0.00000000\nH 3.19442032 -1.24604053 0.00000000\nH -3.19442032 -1.24604053 0.00000000", - "/QUESTDB_website/data/structures/QUEST5/diazirine.xyz": "5\nDiazirine,^1A_1,CC3,aug-cc-pVTZ\nC 0.0000000000 0.0000000000 -0.1412696719\nH 0.0000000000 0.9307745323 -0.6806090886\nH 0.0000000000 -0.9307745323 -0.6806090886\nN 0.6141530166 0.0000000000 1.2022006973\nN -0.6141530166 0.0000000000 1.2022006973", - "/QUESTDB_website/data/structures/QUEST5/nitroxyl.xyz": "3\nNitroxyl,^1A^\\prime,CC3,aug-cc-pVTZ\nO 0.11165478 0.00000000 1.14017824\nN -0.23694895 0.00000000 -0.01899356\nH 0.62529418 0.00000000 -0.62118467", - "/QUESTDB_website/data/structures/QUEST5/naphthalene.xyz": "18\nNaphthalene,^1A_g,CC3/cc-pVTZ\nC 0.00000000 0.70909494 0.00000000\nC 0.00000000 -0.70909494 0.00000000\nC 1.23710973 1.39618950 0.00000000\nC -1.23710973 1.39618950 0.00000000\nC 1.23710973 -1.39618950 0.00000000\nC -1.23710973 -1.39618950 0.00000000\nC 2.42344619 0.70691221 0.00000000\nC -2.42344619 0.70691221 0.00000000\nC 2.42344619 -0.70691221 0.00000000\nC -2.42344619 -0.70691221 0.00000000\nH 1.23239147 2.47628164 0.00000000\nH -1.23239147 2.47628164 0.00000000\nH 1.23239147 -2.47628164 0.00000000\nH -1.23239147 -2.47628164 0.00000000\nH 3.35966148 1.24119417 0.00000000\nH -3.35966148 1.24119417 0.00000000\nH 3.35966148 -1.24119417 0.00000000\nH -3.35966148 -1.24119417 0.00000000", - "/QUESTDB_website/data/structures/QUEST5/hexatriene.xyz": "14\nHexatriene,^1A_g,CC3,aug-cc-pVTZ\nC 0.60339339 0.29949761 0.00000000\nC -0.60339339 -0.29949761 0.00000000\nC 1.86027300 -0.41756279 0.00000000\nC -1.86027300 0.41756279 0.00000000\nC 3.06217998 0.17861930 0.00000000\nC -3.06217998 -0.17861930 0.00000000\nH 0.65325904 1.38424312 0.00000000\nH -0.65325904 -1.38424312 0.00000000\nH 1.80329639 -1.50000213 0.00000000\nH -1.80329639 1.50000213 0.00000000\nH 3.14885369 1.25746431 0.00000000\nH -3.14885369 -1.25746431 0.00000000\nH 3.97661154 -0.39587705 0.00000000\nH -3.97661154 0.39587705 0.00000000", - "/QUESTDB_website/data/structures/QUEST5/benzoquinone.xyz": "12\nBenzoquinone,^1A_g,CC3,aug-cc-pVTZ\nC 1.43654376 0.00000000 0.00000000\nC -1.43654376 0.00000000 0.00000000\nC 0.67018012 1.26325165 0.00000000\nC 0.67018012 -1.26325165 0.00000000\nC -0.67018012 1.26325165 0.00000000\nC -0.67018012 -1.26325165 0.00000000\nO 2.65968513 0.00000000 0.00000000\nO -2.65968513 0.00000000 0.00000000\nH 1.25530716 2.17131386 0.00000000\nH 1.25530716 -2.17131386 0.00000000\nH -1.25530716 2.17131386 0.00000000\nH -1.25530716 -2.17131386 0.00000000", - "/QUESTDB_website/data/structures/QUEST5/streptocyanine-c3.xyz": "12\nStreptocyanine-C3,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.34618316 \nC 0.00000000 1.18691749 -0.36461007\nC 0.00000000 -1.18691749 -0.36461007\nN 0.00000000 2.39335839 0.16339289\nN 0.00000000 -2.39335839 0.16339289\nH 0.00000000 0.00000000 1.42697001\nH 0.00000000 1.15616841 -1.44693238\nH 0.00000000 -1.15616841 -1.44693238\nH 0.00000000 3.21450444 -0.41770640\nH 0.00000000 -3.21450444 -0.41770640\nH 0.00000000 2.53317112 1.16129363\nH 0.00000000 -2.53317112 1.16129363", - "/QUESTDB_website/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.03 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.77 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 93.6 0.004 false\n", - "/QUESTDB_website/data/fluo/cyanogen_FCI_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.31 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.07 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.99 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.74 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.70 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.19 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_TBE(Full)_CBS.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.80 87.8 _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.73 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.24 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.49 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.70 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.20 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.80 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_TBE(Full)_CBS.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.70 87.4 _ false\n", - "/QUESTDB_website/data/fluo/ketene_CCSDT_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.56 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CCSDT_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.28 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.66 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.70 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.54 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.99 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.00 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.81 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.62 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.13 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.01 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.50 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_TBE(Full)_CBS.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 87.9 _ false\n", - "/QUESTDB_website/data/fluo/ketene_CC3_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.24 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.71 87.4 _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.65 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.97 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.93 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CC3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.31 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.30 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.06 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.26 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.60 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.18 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 2.78 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.74 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.88 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.74 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.66 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.80 87.8 _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_TBE(Full)_CBS.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 95.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 95.5 _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.40 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.20 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.71 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.87 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CC3_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.85 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.85 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.28 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.19 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 93.6 0.004 false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.85 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.25 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.05 93.4 _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.07 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 87.2 _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.19 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.48 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_TBE(Full)_CBS.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 93.4 _ false\n", - "/QUESTDB_website/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.93 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.58 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.60 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.70 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.72 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.54 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.81 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.04 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.81 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.80 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_FCI_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.96 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.58 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.98 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.73 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_TBE_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 87.9 _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.90 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 95.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 95.5 _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.70 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_TBE(Full)_CBS.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.66 92.7 _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.67 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.26 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.48 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.01 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.26 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC3_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.27 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.81 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_FCI_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.53 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.7 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.09 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.93 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 87.2 _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.40 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.70 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.26 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CC3_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 2.00 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 2.00 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.93 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.22 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.59 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.85 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CCSDT_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.60 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CC3_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.62 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.66 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.53 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_CC3_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.77 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.03 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CCSDT_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 92.7 _ false\n", - "/QUESTDB_website/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.06 _ _ false\n", - "/QUESTDB_website/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.97 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.09 _ _ false\n", - "/QUESTDB_website/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.73 _ _ false\n", - "/QUESTDB_website/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.51 _ _ false\n", - "/QUESTDB_website/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.23 _ _ false\n", - "/QUESTDB_website/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", - "/QUESTDB_website/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", - "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/QUESTDB_website/data/publis/10/1002/wcms/1517/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2021,\n 2,\n 20\n ]\n ],\n \"date-time\": \"2021-02-20T10:48:41Z\",\n \"timestamp\": 1613818121855\n },\n \"reference-count\": 230,\n \"publisher\": \"Wiley\",\n \"license\": [\n {\n \"URL\": \"http://onlinelibrary.wiley.com/termsAndConditions#vor\",\n \"start\": {\n \"date-parts\": [\n [\n 2021,\n 2,\n 17\n ]\n ],\n \"date-time\": \"2021-02-17T00:00:00Z\",\n \"timestamp\": 1613520000000\n },\n \"delay-in-days\": 0,\n \"content-version\": \"vor\"\n },\n {\n \"URL\": \"http://doi.wiley.com/10.1002/tdm_license_1.1\",\n \"start\": {\n \"date-parts\": [\n [\n 2021,\n 2,\n 17\n ]\n ],\n \"date-time\": \"2021-02-17T00:00:00Z\",\n \"timestamp\": 1613520000000\n },\n \"delay-in-days\": 0,\n \"content-version\": \"tdm\"\n }\n ],\n \"funder\": [\n {\n \"DOI\": \"10.13039/501100001665\",\n \"name\": \"Agence Nationale de la Recherche\",\n 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\"10.1021/acs.jctc.7b01224\",\n \"article-title\": \"What is the key for accurate absorption and emission calculations, energy or geometry ?\",\n \"volume\": \"14\",\n \"author\": \"Jacquemin D\",\n \"year\": \"2018\",\n \"journal-title\": \"J Chem Theory Comput\"\n },\n {\n \"key\": \"e_1_2_12_231_1\",\n \"doi-asserted-by\": \"crossref\",\n \"first-page\": \"27735\",\n \"DOI\": \"10.1039/C8CP05554H\",\n \"article-title\": \"\\u2018Diet GMTKN55\\u2019 offers accelerated benchmarking through a representative subset approach\",\n \"volume\": \"20\",\n \"author\": \"Gould T\",\n \"year\": \"2018\",\n \"journal-title\": \"Phys Chem Chem Phys\"\n }\n ],\n \"container-title\": [\n \"WIREs Computational Molecular Science\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1517\",\n \"content-type\": \"application/pdf\",\n \"content-version\": \"vor\",\n \"intended-application\": \"text-mining\"\n },\n {\n \"URL\": \"https://onlinelibrary.wiley.com/doi/full-xml/10.1002/wcms.1517\",\n \"content-type\": \"application/xml\",\n \"content-version\": \"vor\",\n \"intended-application\": \"text-mining\"\n },\n {\n \"URL\": \"https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1517\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2021,\n 2,\n 20\n ]\n ],\n \"date-time\": \"2021-02-20T10:08:43Z\",\n \"timestamp\": 1613815723000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2021,\n 2,\n 17\n ]\n ]\n },\n \"references-count\": 230,\n \"alternative-id\": [\n \"10.1002/wcms.1517\"\n ],\n \"URL\": \"http://dx.doi.org/10.1002/wcms.1517\",\n \"archive\": [\n \"Portico\"\n ],\n \"relation\": {\n \"cites\": []\n },\n \"ISSN\": [\n \"1759-0876\",\n \"1759-0884\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1759-0876\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1759-0884\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Materials Chemistry\",\n \"Biochemistry\",\n \"Computational Mathematics\",\n \"Computer Science Applications\"\n ],\n \"assertion\": [\n {\n \"value\": \"2020-12-02\",\n \"order\": 0,\n \"name\": \"received\",\n \"label\": \"Received\",\n \"group\": {\n \"name\": \"publication_history\",\n \"label\": \"Publication History\"\n }\n },\n {\n \"value\": \"2021-01-07\",\n \"order\": 1,\n \"name\": \"accepted\",\n \"label\": \"Accepted\",\n \"group\": {\n \"name\": \"publication_history\",\n \"label\": \"Publication History\"\n }\n },\n {\n \"value\": \"2021-02-17\",\n \"order\": 2,\n \"name\": \"published\",\n \"label\": \"Published\",\n \"group\": {\n \"name\": \"publication_history\",\n \"label\": \"Publication History\"\n }\n }\n ]\n}", + "/QUESTDB_website/data/publis/10/1002/wcms/1517/abstract.html": "We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (\u03c0\u2009\u2192\u2009\u03c0*, n\u2009\u2192\u2009\u03c0*, double excitation, Rydberg, singlet, doublet, triplet, etc.) in small\u2010 and medium\u2010sized molecules. These values have been obtained using an incremental strategy which consists in combining high\u2010order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspects of the so\u2010called QUEST database of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this composite protocol, we have been able to produce theoretical best estimates (TBEs) with the aug\u2010cc\u2010pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for some of them. The TBEs/aug\u2010cc\u2010pVTZ have been employed to benchmark a large number of (lower\u2010order) wave function methods such as CIS(D), ADC(2), CC2, STEOM\u2010CCSD, CCSD, CCSDR(3), CCSDT\u20103, ADC(3), CC3, NEVPT2, and so on (including spin\u2010scaled variants). In order to gather the huge amount of data produced during the QUEST project, we have created a website (https://lcpq.github.io/QUESTDB_website) where one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the type of basis set, and so on. We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited\u2010state methods.w", "/QUESTDB_website/data/publis/10/1021/acs/jctc/9b01216/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 10,\n 16\n ]\n ],\n \"date-time\": \"2020-10-16T15:03:35Z\",\n \"timestamp\": 1602860615929\n },\n \"reference-count\": 254,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"3\",\n \"funder\": [\n {\n \"DOI\": \"10.13039/501100001665\",\n \"name\": \"Agence Nationale de la Recherche\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": [\n \"ANR-17-EURE-0009\"\n ]\n },\n {\n \"DOI\": \"10.13039/501100004794\",\n \"name\": \"Centre National de la Recherche Scientifique\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": []\n },\n {\n \"name\": \"R?gion des Pays de la Loire\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Chem. Theory Comput.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 10\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jctc.9b01216\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 27\n ]\n ],\n \"date-time\": \"2020-01-27T21:41:36Z\",\n \"timestamp\": 1580161296000\n },\n \"page\": \"1711-1741\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 15,\n \"title\": [\n \"A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"16\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\\u00e9 Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4947-3912\",\n \"authenticated-orcid\": true,\n \"given\": \"Filippo\",\n \"family\": \"Lipparini\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0001-6684-5223\",\n \"authenticated-orcid\": true,\n \"given\": \"Martial\",\n \"family\": \"Boggio-Pasqua\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\\u00e9 Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\\u00e9 Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"CEISAM Lab, UMR 6230, Universit\\u00e9 de Nantes, CNRS, F-44000 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 27\n ]\n ]\n },\n \"container-title\": [\n \"Journal of Chemical Theory and Computation\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01216\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 6\n ]\n ],\n \"date-time\": \"2020-04-06T22:40:19Z\",\n \"timestamp\": 1586212819000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 27\n ]\n ]\n },\n \"references-count\": 254,\n \"journal-issue\": {\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 10\n ]\n ]\n },\n \"issue\": \"3\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jctc.9b01216\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jctc.9b01216\",\n \"relation\": {},\n \"ISSN\": [\n \"1549-9618\",\n \"1549-9626\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1549-9618\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1549-9626\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Computer Science Applications\"\n ]\n}", "/QUESTDB_website/data/publis/10/1021/acs/jctc/9b01216/abstract.html": "

Following our previous work focusing on compounds containing up to 3 non-hydrogen atoms [J. Chem. Theory Comput.2018, 14, 4360\u20134379], we present here highly accurate vertical transition energies obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms: acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine. To obtain these energies, we use equation-of-motion/linear-response coupled cluster theory up to the highest technically possible excitation order for these systems (CC3, EOM-CCSDT, and EOM-CCSDTQ) and selected configuration interaction (SCI) calculations (with tens of millions of determinants in the reference space), as well as the multiconfigurational n-electron valence state perturbation theory (NEVPT2) method. All these approaches are applied in combination with diffuse-containing atomic basis sets. For all transitions, we report at least CC3/aug-cc-pVQZ vertical excitation energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition. We show that CC3 almost systematically delivers transition energies in agreement with higher-level methods with a typical deviation of \u00b10.04 eV, except for transitions with a dominant double excitation character where the error is much larger. The present contribution gathers a large, diverse, and accurate set of more than 200 highly accurate transition energies for states of various natures (valence, Rydberg, singlet, triplet, n \u2192 \u03c0*, \u03c0 \u2192 \u03c0*, ...). We use this series of theoretical best estimates to benchmark a series of popular methods for excited state calculations: CIS(D), ADC(2), CC2, STEOM-CCSD, EOM-CCSD, CCSDR(3), CCSDT-3, CC3, and NEVPT2. The results of these benchmarks are compared to the available literature data.

", - "/QUESTDB_website/data/publis/10/1021/acs/jctc/8b01205/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 10,\n 16\n ]\n ],\n \"date-time\": \"2020-10-16T15:03:35Z\",\n \"timestamp\": 1602860615930\n },\n \"reference-count\": 257,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"3\",\n \"funder\": [\n {\n \"name\": \"Region des Pays de la Loire\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Chem. Theory Comput.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2019,\n 3,\n 12\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jctc.8b01205\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 29\n ]\n ],\n \"date-time\": \"2019-01-29T03:40:39Z\",\n \"timestamp\": 1548733239000\n },\n \"page\": \"1939-1956\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 32,\n \"title\": [\n \"Reference Energies for Double Excitations\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"15\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0001-6684-5223\",\n \"authenticated-orcid\": true,\n \"given\": \"Martial\",\n \"family\": \"Boggio-Pasqua\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Michel\",\n \"family\": \"Caffarel\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire CEISAM (UMR 6230), CNRS, Universit\\u00e9 de Nantes, 44399 Cedex 3 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 28\n ]\n ]\n },\n \"container-title\": [\n \"Journal of Chemical Theory and Computation\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01205\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 10\n ]\n ],\n \"date-time\": \"2020-04-10T00:12:42Z\",\n \"timestamp\": 1586477562000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 28\n ]\n ]\n },\n \"references-count\": 257,\n \"journal-issue\": {\n \"published-online\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 28\n ]\n ]\n },\n \"published-print\": {\n \"date-parts\": [\n [\n 2019,\n 3,\n 12\n ]\n ]\n },\n \"issue\": \"3\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jctc.8b01205\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jctc.8b01205\",\n \"relation\": {},\n \"ISSN\": [\n \"1549-9618\",\n \"1549-9626\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1549-9618\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1549-9626\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Computer Science Applications\"\n ]\n}", - "/QUESTDB_website/data/publis/10/1021/acs/jctc/8b01205/abstract.html": "Excited states exhibiting double-excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density functional theory (TD-DFT) or equation-of-motion coupled cluster (EOM-CC). In addition, these states are typical experimentally \u201cdark\u201d, making their detection in photoabsorption spectra very challenging. Nonetheless, they play a key role in the faithful description of many physical, chemical, and biological processes. In the present work, we provide accurate reference excitation energies for transitions involving a substantial amount of double excitation using a series of increasingly large diffuse-containing atomic basis sets. Our set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine). Depending on the size of the molecule, selected configuration interaction (sCI) and/or multiconfigurational (CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2) calculations are performed in order to obtain reliable estimates of the vertical transition energies. In addition, coupled cluster approaches including at least contributions from iterative triples (such as CC3, CCSDT, CCSDTQ, and CCSDTQP) are assessed. Our results clearly evidence that the error in CC methods is intimately related to the amount of double-excitation character of the transition. For \u201cpure\u201d double excitations (i.e., for transitions which do not mix with single excitations), the error in CC3 can easily reach 1 eV, while it goes down to a few tenths of an electronvolt for more common transitions (such as in trans-butadiene) involving a significant amount of singles. As expected, CC approaches including quadruples yield highly accurate results for any type of transition. The quality of the excitation energies obtained with multiconfigurational methods is harder to predict. We have found that the overall accuracy of these methods is highly dependent on both the system and the selected active space. The inclusion of the \u03c3 and \u03c3* orbitals in the active space, even for transitions involving mostly \u03c0 and \u03c0* orbitals, is mandatory in order to reach high accuracy. A theoretical best estimate (TBE) is reported for each transition. We believe that these reference data will be valuable for future methodological developments aiming at accurately describing double excitations.", "/QUESTDB_website/data/publis/10/1021/acs/jctc/8b00406/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 10,\n 16\n ]\n ],\n \"date-time\": \"2020-10-16T15:03:35Z\",\n \"timestamp\": 1602860615923\n },\n \"reference-count\": 170,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"8\",\n \"funder\": [\n {\n \"name\": \"R?gion des Pays de la Loire\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Chem. Theory Comput.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2018,\n 8,\n 14\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jctc.8b00406\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2018,\n 7,\n 2\n ]\n ],\n \"date-time\": \"2018-07-02T22:35:43Z\",\n \"timestamp\": 1530570943000\n },\n \"page\": \"4360-4379\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 76,\n \"title\": [\n \"A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"14\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31013 Toulouse Cedex 6, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31013 Toulouse Cedex 6, France\"\n }\n ]\n },\n {\n \"given\": \"Aymeric\",\n \"family\": \"Blondel\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire CEISAM - UMR CNRS 6230, Universit\\u00e9 de Nantes, 2 Rue de la Houssini\\u00e8re, BP 92208, 44322 Nantes Cedex 3, France\"\n }\n ]\n },\n {\n \"given\": \"Yann\",\n \"family\": \"Garniron\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31013 Toulouse Cedex 6, France\"\n }\n ]\n },\n {\n \"given\": \"Michel\",\n \"family\": \"Caffarel\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31013 Toulouse Cedex 6, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire CEISAM - UMR CNRS 6230, Universit\\u00e9 de Nantes, 2 Rue de la Houssini\\u00e8re, BP 92208, 44322 Nantes Cedex 3, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2018,\n 7,\n 2\n ]\n ]\n },\n \"container-title\": [\n \"Journal of Chemical Theory and Computation\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00406\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 8\n ]\n ],\n \"date-time\": \"2020-04-08T22:36:43Z\",\n \"timestamp\": 1586385403000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2018,\n 7,\n 2\n ]\n ]\n },\n \"references-count\": 170,\n \"journal-issue\": {\n \"published-online\": {\n \"date-parts\": [\n [\n 2018,\n 6,\n 15\n ]\n ]\n },\n \"published-print\": {\n \"date-parts\": [\n [\n 2018,\n 8,\n 14\n ]\n ]\n },\n \"issue\": \"8\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jctc.8b00406\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jctc.8b00406\",\n \"relation\": {},\n \"ISSN\": [\n \"1549-9618\",\n \"1549-9626\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1549-9618\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1549-9626\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Computer Science Applications\"\n ]\n}", "/QUESTDB_website/data/publis/10/1021/acs/jctc/8b00406/abstract.html": "Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants) for 18 small compounds (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest streptocyanine). By systematically increasing the order of the CC expansion, the number of determinants in the CI expansion as well as the size of the one-electron basis set, we have been able to reach near full CI (FCI) quality transition energies. These calculations are carried out on CC3/aug-cc-pVTZ geometries, using a series of increasingly large atomic basis sets systematically including diffuse functions. In this way, we define a list of 110 transition energies for states of various characters (valence, Rydberg, n \u2192 \u03c0*, \u03c0 \u2192 \u03c0*, singlet, triplet, etc.) to be used as references for further calculations. Benchmark transition energies are provided at the aug-cc-pVTZ level as well as with additional basis set corrections, in order to obtain results close to the complete basis set limit. These reference data are used to benchmark a series of 12 excited-state wave function methods accounting for double and triple contributions, namely ADC(2), ADC(3), CIS(D), CIS(D\u221e), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, CC3, CCSDT., and CCSDTQ. It turns out that CCSDTQ yields a negligible difference with the extrapolated CI values with a mean absolute error as small as 0.01 eV, whereas the coupled cluster approaches including iterative triples are also very accurate (mean absolute error of 0.03 eV). Consequently, CCSDT-3 and CC3 can be used to define reliable benchmarks. This observation does not hold for ADC(3) that delivers quite large errors for this set of small compounds, with a clear tendency to overcorrect its second-order version, ADC(2). Finally, we discuss the possibility to use basis set extrapolation approaches so as to tackle more easily larger compounds.", + "/QUESTDB_website/data/publis/10/1021/acs/jctc/8b01205/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 10,\n 16\n ]\n ],\n \"date-time\": \"2020-10-16T15:03:35Z\",\n \"timestamp\": 1602860615930\n },\n \"reference-count\": 257,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"3\",\n \"funder\": [\n {\n \"name\": \"Region des Pays de la Loire\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Chem. Theory Comput.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2019,\n 3,\n 12\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jctc.8b01205\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 29\n ]\n ],\n \"date-time\": \"2019-01-29T03:40:39Z\",\n \"timestamp\": 1548733239000\n },\n \"page\": \"1939-1956\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 32,\n \"title\": [\n \"Reference Energies for Double Excitations\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"15\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0001-6684-5223\",\n \"authenticated-orcid\": true,\n \"given\": \"Martial\",\n \"family\": \"Boggio-Pasqua\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Michel\",\n \"family\": \"Caffarel\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire CEISAM (UMR 6230), CNRS, Universit\\u00e9 de Nantes, 44399 Cedex 3 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 28\n ]\n ]\n },\n \"container-title\": [\n \"Journal of Chemical Theory and Computation\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01205\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 10\n ]\n ],\n \"date-time\": \"2020-04-10T00:12:42Z\",\n \"timestamp\": 1586477562000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 28\n ]\n ]\n },\n \"references-count\": 257,\n \"journal-issue\": {\n \"published-online\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 28\n ]\n ]\n },\n \"published-print\": {\n \"date-parts\": [\n [\n 2019,\n 3,\n 12\n ]\n ]\n },\n \"issue\": \"3\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jctc.8b01205\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jctc.8b01205\",\n \"relation\": {},\n \"ISSN\": [\n \"1549-9618\",\n \"1549-9626\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1549-9618\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1549-9626\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Computer Science Applications\"\n ]\n}", + "/QUESTDB_website/data/publis/10/1021/acs/jctc/8b01205/abstract.html": "Excited states exhibiting double-excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density functional theory (TD-DFT) or equation-of-motion coupled cluster (EOM-CC). In addition, these states are typical experimentally \u201cdark\u201d, making their detection in photoabsorption spectra very challenging. Nonetheless, they play a key role in the faithful description of many physical, chemical, and biological processes. In the present work, we provide accurate reference excitation energies for transitions involving a substantial amount of double excitation using a series of increasingly large diffuse-containing atomic basis sets. Our set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine). Depending on the size of the molecule, selected configuration interaction (sCI) and/or multiconfigurational (CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2) calculations are performed in order to obtain reliable estimates of the vertical transition energies. In addition, coupled cluster approaches including at least contributions from iterative triples (such as CC3, CCSDT, CCSDTQ, and CCSDTQP) are assessed. Our results clearly evidence that the error in CC methods is intimately related to the amount of double-excitation character of the transition. For \u201cpure\u201d double excitations (i.e., for transitions which do not mix with single excitations), the error in CC3 can easily reach 1 eV, while it goes down to a few tenths of an electronvolt for more common transitions (such as in trans-butadiene) involving a significant amount of singles. As expected, CC approaches including quadruples yield highly accurate results for any type of transition. The quality of the excitation energies obtained with multiconfigurational methods is harder to predict. We have found that the overall accuracy of these methods is highly dependent on both the system and the selected active space. The inclusion of the \u03c3 and \u03c3* orbitals in the active space, even for transitions involving mostly \u03c0 and \u03c0* orbitals, is mandatory in order to reach high accuracy. A theoretical best estimate (TBE) is reported for each transition. We believe that these reference data will be valuable for future methodological developments aiming at accurately describing double excitations.", "/QUESTDB_website/data/publis/10/1021/acs/jctc/0c00227/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 8,\n 12\n ]\n ],\n \"date-time\": \"2020-08-12T11:47:20Z\",\n \"timestamp\": 1597232840029\n },\n \"reference-count\": 179,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"6\",\n \"funder\": [\n {\n \"DOI\": \"10.13039/501100001665\",\n \"name\": \"Agence Nationale de la Recherche\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": [\n \"ANR-11-EQPX-0004\"\n ]\n },\n {\n \"DOI\": \"10.13039/501100004794\",\n \"name\": \"Centre National de la Recherche Scientifique\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": []\n },\n {\n \"name\": \"Centre de Calcul Intensif des Pays de la Loire\",\n \"award\": []\n },\n {\n \"name\": \"GENCI-TGCC\",\n \"award\": [\n \"2019-A0060801738\"\n ]\n },\n {\n \"name\": \"CALMIP\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Chem. Theory Comput.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 6,\n 9\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jctc.0c00227\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2020,\n 5,\n 7\n ]\n ],\n \"date-time\": \"2020-05-07T19:09:20Z\",\n \"timestamp\": 1588878560000\n },\n \"page\": \"3720-3736\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 2,\n \"title\": [\n \"Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"16\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Universit\\u00e9 de Toulouse, 31000 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Universit\\u00e9 de Toulouse, 31000 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0001-6684-5223\",\n \"authenticated-orcid\": true,\n \"given\": \"Martial\",\n \"family\": \"Boggio-Pasqua\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Universit\\u00e9 de Toulouse, 31000 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"CEISAM UMR 6230, CNRS, Universit\\u00e9 de Nantes, F-44000 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 5,\n 7\n ]\n ]\n },\n \"container-title\": [\n \"Journal of Chemical Theory and Computation\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00227\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 6,\n 9\n ]\n ],\n \"date-time\": \"2020-06-09T08:08:10Z\",\n \"timestamp\": 1591690090000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2020,\n 5,\n 7\n ]\n ]\n },\n \"references-count\": 179,\n \"journal-issue\": {\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 6,\n 9\n ]\n ]\n },\n \"issue\": \"6\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jctc.0c00227\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jctc.0c00227\",\n \"relation\": {},\n \"ISSN\": [\n \"1549-9618\",\n \"1549-9626\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1549-9618\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1549-9626\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Computer Science Applications\"\n ]\n}", "/QUESTDB_website/data/publis/10/1021/acs/jctc/0c00227/abstract.html": "Aiming at completing the sets of FCI-quality transition energies that we recently developed (J. Chem. Theory Comput.2018, 14, 4360\u20134379, ibid.2019, 15, 1939\u20131956, and ibid.2020, 16, 1711\u20131741), we provide, in the present contribution, ultra-accurate vertical excitation energies for a series of \u201cexotic\u201d closed-shell molecules containing F, Cl, P, and Si atoms and small radicals, such as CON and its variants, that were not considered to date in such investigations. This represents a total of 81 high-quality transitions obtained with a series of diffuse-containing basis sets of various sizes. For the exotic compounds, these transitions are used to perform benchmarks with a vast array of lower level models, i.e., CIS(D), EOM-MP2, (SOS/SCS)-CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, (SOS-)ADC(2), and ADC(3). Additional comparisons are made with literature data. For the open-shell compounds, we compared the performance of both the unrestricted and the restricted open-shell CCSD and CC3 formalisms.", "/QUESTDB_website/data/publis/10/1021/acs/jpclett/0c00014/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 10,\n 16\n ]\n ],\n \"date-time\": \"2020-10-16T15:03:35Z\",\n \"timestamp\": 1602860615926\n },\n \"reference-count\": 114,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"6\",\n \"funder\": [\n {\n \"DOI\": \"10.13039/501100004794\",\n \"name\": \"Centre National de la Recherche Scientifique\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": []\n },\n {\n \"name\": \"R?gion des Pays de la Loire\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Phys. Chem. Lett.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 19\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jpclett.0c00014\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 3\n ]\n ],\n \"date-time\": \"2020-03-03T19:29:26Z\",\n \"timestamp\": 1583263766000\n },\n \"page\": \"2374-2383\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 10,\n \"title\": [\n \"The Quest for Highly Accurate Excitation Energies: A Computational Perspective\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"11\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Universit\\u00e9 de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 3\n ]\n ]\n },\n \"container-title\": [\n \"The Journal of Physical Chemistry Letters\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c00014\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 6\n ]\n ],\n \"date-time\": \"2020-04-06T18:58:24Z\",\n \"timestamp\": 1586199504000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 3\n ]\n ]\n },\n \"references-count\": 114,\n \"journal-issue\": {\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 19\n ]\n ]\n },\n \"issue\": \"6\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jpclett.0c00014\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jpclett.0c00014\",\n \"relation\": {},\n \"ISSN\": [\n \"1948-7185\",\n \"1948-7185\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1948-7185\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1948-7185\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"General Materials Science\"\n ]\n}", "/QUESTDB_website/data/publis/10/1021/acs/jpclett/0c00014/abstract.html": "We provide an overview of the successive steps that made it possible to obtain increasingly accurate excitation energies with computational chemistry tools, eventually leading to chemically accurate vertical transition energies for small- and medium-size molecules. First, we describe the evolution of ab initio methods employed to define benchmark values, with the original Roos CASPT2 method, then the CC3 method as in the renowned Thiel set, and more recently the resurgence of selected configuration interaction methods. The latter method has been able to deliver consistently, for both single and double excitations, highly accurate excitation energies for small molecules, as well as medium-size molecules with compact basis sets. Second, we describe how these high-level methods and the creation of representative benchmark sets of excitation energies have allowed the fair and accurate assessment of the performance of computationally lighter methods. We conclude by discussing possible future theoretical and technological developments in the field.", "/QUESTDB_website/data/publis/10/1021/acs/jpclett/9b03652/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 5,\n 20\n ]\n ],\n \"date-time\": \"2020-05-20T11:06:57Z\",\n \"timestamp\": 1589972817879\n },\n \"reference-count\": 54,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"3\",\n \"funder\": [\n {\n \"DOI\": \"10.13039/501100004794\",\n \"name\": \"Centre National de la Recherche Scientifique\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Phys. Chem. Lett.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 2,\n 6\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jpclett.9b03652\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 8\n ]\n ],\n \"date-time\": \"2020-01-08T20:22:46Z\",\n \"timestamp\": 1578514966000\n },\n \"page\": \"974-980\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 2,\n \"title\": [\n \"Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"11\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), CNRS, Universit\\u00e9 de Toulouse, 31077 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire CEISAM UMR UN-CNRS 6230, Universit\\u00e9 de Nantes, F-44000 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 8\n ]\n ]\n },\n \"container-title\": [\n \"The Journal of Physical Chemistry Letters\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.9b03652\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 7\n ]\n ],\n \"date-time\": \"2020-04-07T11:10:13Z\",\n \"timestamp\": 1586257813000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 8\n ]\n ]\n },\n \"references-count\": 54,\n \"journal-issue\": {\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 14\n ]\n ]\n },\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 2,\n 6\n ]\n ]\n },\n \"issue\": \"3\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jpclett.9b03652\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jpclett.9b03652\",\n \"relation\": {},\n \"ISSN\": [\n \"1948-7185\",\n \"1948-7185\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1948-7185\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1948-7185\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"General Materials Science\"\n ]\n}", "/QUESTDB_website/data/publis/10/1021/acs/jpclett/9b03652/abstract.html": "The search for new models rapidly delivering accurate excited-state energies and properties is one of the most active research lines of theoretical chemistry. Along with these developments, the performance of known methods is constantly reassessed on the basis of new benchmark values. In this Letter, we show that the third-order algebraic diagrammatic construction, ADC(3), does not yield transition energies of the same quality as the third-order coupled cluster method, CC3. This is demonstrated by extensive comparisons with several hundred high-quality vertical transition energies obtained with FCI, CCSDTQ, and CCSDT. Direct comparisons with experimental 0\u20130 energies of small- and medium-size molecules support the same conclusion, which holds for both valence and Rydberg transitions. Considering these results, we introduce a composite approach, ADC(2.5), which consists of averaging the ADC(2) and ADC(3) excitation energies. 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\"10.1021/acs.jctc.6b00875\",\n \"article-title\": \"Accuracy of coupled cluster excitation energies in diffuse basis sets\",\n \"volume\": \"13\",\n \"author\": \"K\\u00e1nn\\u00e1r D\",\n \"year\": \"2017\",\n \"journal-title\": \"J Chem Theory Comput\"\n },\n {\n \"key\": \"e_1_2_12_226_1\",\n \"doi-asserted-by\": \"crossref\",\n \"first-page\": \"164125\",\n \"DOI\": \"10.1063/1.5093606\",\n \"article-title\": \"Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties\",\n \"volume\": \"150\",\n \"author\": \"Hodecker M\",\n \"year\": \"2019\",\n \"journal-title\": \"J Chem Phys\"\n },\n {\n \"key\": \"e_1_2_12_227_1\",\n \"doi-asserted-by\": \"crossref\",\n \"first-page\": \"154107\",\n \"DOI\": \"10.1063/5.0024791\",\n \"article-title\": \"Ground and excited state first\\u2010order properties in many\\u2010body expanded full configuration interaction theory\",\n \"volume\": \"153\",\n \"author\": \"Eriksen JJ\",\n \"year\": \"2020\",\n \"journal-title\": \"J Chem Phys\"\n },\n {\n \"key\": \"e_1_2_12_228_1\",\n \"doi-asserted-by\": \"crossref\",\n \"first-page\": \"416\",\n \"DOI\": \"10.1021/acs.jctc.0c01111\",\n \"article-title\": \"A mountaineering strategy to excited states: highly\\u2010accurate oscillator strengths and dipole moments of small molecules\",\n \"volume\": \"17\",\n \"author\": \"Chrayteh A\",\n \"year\": \"2021\",\n \"journal-title\": \"J Chem Theory Comput\"\n },\n {\n \"key\": \"e_1_2_12_229_1\",\n \"author\": \"Sarkar R\",\n \"year\": \"2021\",\n \"article-title\": \"Benchmarking TD\\u2010DFT and Wave Function Methods for Oscillator Strengths and Excited\\u2010State Dipole Moments\",\n \"journal-title\": \"Journal of Chemical Theory and Computation\",\n \"DOI\": \"10.1021/acs.jctc.0c01228\",\n \"doi-asserted-by\": \"crossref\"\n },\n {\n \"key\": \"e_1_2_12_230_1\",\n \"doi-asserted-by\": \"crossref\",\n \"first-page\": \"1534\",\n \"DOI\": \"10.1021/acs.jctc.7b01224\",\n \"article-title\": \"What is the key for accurate absorption and emission calculations, energy or geometry ?\",\n \"volume\": \"14\",\n \"author\": \"Jacquemin D\",\n \"year\": \"2018\",\n \"journal-title\": \"J Chem Theory Comput\"\n },\n {\n \"key\": \"e_1_2_12_231_1\",\n \"doi-asserted-by\": \"crossref\",\n \"first-page\": \"27735\",\n \"DOI\": \"10.1039/C8CP05554H\",\n \"article-title\": \"\\u2018Diet GMTKN55\\u2019 offers accelerated benchmarking through a representative subset approach\",\n \"volume\": \"20\",\n \"author\": \"Gould T\",\n \"year\": \"2018\",\n \"journal-title\": \"Phys Chem Chem Phys\"\n }\n ],\n \"container-title\": [\n \"WIREs Computational Molecular Science\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1517\",\n \"content-type\": \"application/pdf\",\n \"content-version\": \"vor\",\n \"intended-application\": \"text-mining\"\n },\n {\n \"URL\": \"https://onlinelibrary.wiley.com/doi/full-xml/10.1002/wcms.1517\",\n \"content-type\": \"application/xml\",\n \"content-version\": \"vor\",\n \"intended-application\": \"text-mining\"\n },\n {\n \"URL\": \"https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1517\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2021,\n 2,\n 20\n ]\n ],\n \"date-time\": \"2021-02-20T10:08:43Z\",\n \"timestamp\": 1613815723000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2021,\n 2,\n 17\n ]\n ]\n },\n \"references-count\": 230,\n \"alternative-id\": [\n \"10.1002/wcms.1517\"\n ],\n \"URL\": \"http://dx.doi.org/10.1002/wcms.1517\",\n \"archive\": [\n \"Portico\"\n ],\n \"relation\": {\n \"cites\": []\n },\n \"ISSN\": [\n \"1759-0876\",\n \"1759-0884\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1759-0876\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1759-0884\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Materials Chemistry\",\n \"Biochemistry\",\n \"Computational Mathematics\",\n \"Computer Science Applications\"\n ],\n \"assertion\": [\n {\n \"value\": \"2020-12-02\",\n \"order\": 0,\n \"name\": \"received\",\n \"label\": \"Received\",\n \"group\": {\n \"name\": \"publication_history\",\n \"label\": \"Publication History\"\n }\n },\n {\n \"value\": \"2021-01-07\",\n \"order\": 1,\n \"name\": \"accepted\",\n \"label\": \"Accepted\",\n \"group\": {\n \"name\": \"publication_history\",\n \"label\": \"Publication History\"\n }\n },\n {\n \"value\": \"2021-02-17\",\n \"order\": 2,\n \"name\": \"published\",\n \"label\": \"Published\",\n \"group\": {\n \"name\": \"publication_history\",\n \"label\": \"Publication History\"\n }\n }\n ]\n}", - "/QUESTDB_website/data/publis/10/1002/wcms/1517/abstract.html": "We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (\u03c0\u2009\u2192\u2009\u03c0*, n\u2009\u2192\u2009\u03c0*, double excitation, Rydberg, singlet, doublet, triplet, etc.) in small\u2010 and medium\u2010sized molecules. These values have been obtained using an incremental strategy which consists in combining high\u2010order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspects of the so\u2010called QUEST database of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this composite protocol, we have been able to produce theoretical best estimates (TBEs) with the aug\u2010cc\u2010pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for some of them. The TBEs/aug\u2010cc\u2010pVTZ have been employed to benchmark a large number of (lower\u2010order) wave function methods such as CIS(D), ADC(2), CC2, STEOM\u2010CCSD, CCSD, CCSDR(3), CCSDT\u20103, ADC(3), CC3, NEVPT2, and so on (including spin\u2010scaled variants). In order to gather the huge amount of data produced during the QUEST project, we have created a website (https://lcpq.github.io/QUESTDB_website) where one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the type of basis set, and so on. We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited\u2010state methods.w", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.42 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.02 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.64 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.41 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.98 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.25 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.54 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_TBE(Full)_CBS.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.46 89.8 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.70 87.9 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 4.59 0.7 _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.92 83.1 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 85.4 0.055 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 81.7 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.53 87.7 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.13 0.7 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.12 80.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.91 85.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.86 97.1 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 96.3 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.21 97.0 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.49 98.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 97.5 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 96.4 _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.11 96.6 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.50 5.7 _ true\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 96.6 _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 88.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.85 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.38 86.3 0.028 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.92 86.7 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 86.7 0.005 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.70 90.3 0.005 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 91.5 0.036 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.09 96.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 98.3 _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 96.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 97.4 _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.34 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.96 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.62 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.20 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CC3_6-31+G(d).dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.91 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.53 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.31 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.48 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.30 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.85 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.42 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n", - "/QUESTDB_website/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.94 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 5.02 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.06 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.02 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.24 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.93 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.73 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.21 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CCSDT_6-31+G(d).dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.64 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC3_6-31+G(d).dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.36 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.57 _ _ false\n", - "/QUESTDB_website/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.13 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.92 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.58 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.68 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.85 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.39 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_TBE(Full)_CBS.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.78 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.07 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.84 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.56 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.17 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.41 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.22 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.46 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", - "/QUESTDB_website/data/abs/furan_TBE_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.81 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.24 93.5 0.008 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.20 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.02 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 97.9 _ false\n", - "/QUESTDB_website/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.16 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.98 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.02 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.32 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_exp.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.60 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.80 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.79 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.11 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.20 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.09 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.96 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.86 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ 0.006 false\n", - "/QUESTDB_website/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.29 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.28 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.98 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.53 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_TBE_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 92.5 0.002 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.27 90.9 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.44 93.5 0.000 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.03 93.8 0.132 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 98.8 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 98.3 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.81 98.4 _ false\n", - "/QUESTDB_website/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.78 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.90 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.07 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.85 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.95 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.97 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.63 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.58 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.95 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_exp.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.15 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.51 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.08 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_exp.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.8 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.5 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.4 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.45 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.98 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 95.4 _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.29 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.22 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_TBE(Full)_CBS.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.79 94.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.05 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 98.5 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 98.2 _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.26 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.99 _ _ false\n", - "/QUESTDB_website/data/abs/water_FCI_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.53 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.49 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.99 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.30 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.16 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_TBE(Full)_CBS.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 89.0 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.38 86.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 85.8 0.016 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.72 86.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.21 88.5 0.001 false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 87.0 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 90.6 0.010 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.20 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 96.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.35 98.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 97.3 _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.15 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_FCI_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.58 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.87 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CC3_aug-cc-pVQZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.69 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDT_6-31+G(d).dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.51 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.82 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.79 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.75 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.25 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.63 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_TBE(Full)_CBS.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.21 93.3 0.664 false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.35 94.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 75.1 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 94.1 0.001 false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 94.1 0.049 false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.54 93.8 0.055 false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.37 98.4 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 98.7 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.31 97.9 _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.31 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.84 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.31 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.20 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.51 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.96 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.95 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.86 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.97 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.19 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.65 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.85 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.40 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.89 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_TBE_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 89.0 0.000 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 92.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.47 97.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.47 98.3 _ false\n", - "/QUESTDB_website/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 91.5 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 63.7 _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.36 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 98.0 _ true\n", - "/QUESTDB_website/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.66 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.85 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.67 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.75 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.33 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.70 _ _ false\n", - "/QUESTDB_website/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.73 _ _ false\n", - "/QUESTDB_website/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.60 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.95 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.88 91.0 0.000 false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.24 88.3 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.61 0.5 _ true\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.57 83.9 _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.71 91.7 0.095 false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 97.6 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.89 97.4 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.15 98.5 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 98.8 _ false\n", - "/QUESTDB_website/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.13 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.53 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.86 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.05 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_exp.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.2 _ _ true\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.4 _ _ true\n", - "/QUESTDB_website/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.44 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.57 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_FCI_aug-cc-pVDZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.67 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.64 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_TBE_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.77 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.63 89.3 0.251 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.38 89.6 0.111 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.2 _ false\n", - "/QUESTDB_website/data/abs/pyrrole_TBE(Full)_CBS.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.27 92.9 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.03 92.4 0.015 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.02 93.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.23 92.5 0.164 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.29 86.3 0.001 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.74 92.6 0.003 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 98.3 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.24 97.6 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 97.8 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.94 97.4 _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.85 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.42 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.57 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDT_6-31+G(d).dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.30 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.22 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.02 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n", - "/QUESTDB_website/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CC3_6-31+G(d).dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.41 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.44 72 _ false\n", - "/QUESTDB_website/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.57 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.23 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.02 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.30 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.70 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.54 _ _ false\n", - "/QUESTDB_website/data/abs/h2ps_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.16 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.72 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.73 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.84 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.45 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.95 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 6.00 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.96 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.53 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CCSDT_6-31+G(d).dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.99 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_FCI_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.40 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) $^f$ _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) $^f$ _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) $^f$ _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.13 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.74 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.45 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.19 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.60 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.34 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", - "/QUESTDB_website/data/abs/cn_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.40 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.31 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n", - "/QUESTDB_website/data/abs/cno_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 1.61 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.49 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.68 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.23 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.59 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.48 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.94 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.28 0 _ false\n", - "/QUESTDB_website/data/abs/hsif_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.99 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.07 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.00 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.13 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.57 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.45 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.39 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.48 _ _ false\n 1 2 A_2 1 2 A_1 _ 4.97 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.40 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.62 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.57 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.73 74 _ false\n", - "/QUESTDB_website/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.46 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.71 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.93 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.56 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.27 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.16 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.95 88.4 0.004 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 86.5 0.028 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 87.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 92.1 0.010 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.76 89.7 0.011 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.82 93.2 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.40 90.0 0.319 true\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 93.6 0.045 false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.39 90.5 0.291 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.30 98.5 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 97.3 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.36 95.8 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 97.7 _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.62 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.34 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.28 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.66 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.52 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.77 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.89 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.75 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.17 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.53 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.04 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/ch_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 2.91 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 3.29 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 3.98 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_FCI_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.35 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.69 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.80 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.20 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.17 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.59 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.76 _ _ false\n", - "/QUESTDB_website/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.95 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.98 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_TBE(Full)_CBS.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 91.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.30 91.7 0.021 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.14 92.4 0.037 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.27 91.9 0.052 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.50 91.7 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.21 90.8 0.001 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 90.4 0.135 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 98.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 99.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.14 97.1 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.96 97.4 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.15 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.42 97.9 _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n", - "/QUESTDB_website/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.62 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSDTQP_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.27 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.17 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.59 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.26 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.67 75 _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.37 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.06 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.32 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.52 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CC3_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.30 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.02 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.20 _ _ false\n", - "/QUESTDB_website/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.30 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.73 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.24 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_TBE(Full)_CBS.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.35 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.75 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_FCI_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.00 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.49 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.94 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.83 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.69 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.20 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.57 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.11 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.13 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ true\n", - "/QUESTDB_website/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.29 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.51 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.74 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.99 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.48 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.04 _ _ false\n", - "/QUESTDB_website/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.85 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.97 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.19 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.65 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.98 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.48 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CC2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.55 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.70 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.00 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.75 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.13 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.74 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3p) 7.38 _ _ true\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.23 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.88 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_TBE(Full)_CBS.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.97 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", - "/QUESTDB_website/data/abs/no_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.23 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.40 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.38 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.29 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.51 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.13 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.22 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.43 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.42 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.92 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.40 _ _ false\n", - "/QUESTDB_website/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CCSDTQ_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.94 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.98 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_TBE(Full)_CBS.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.13 90.1 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.59 93.8 0.016 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 91.4 0.210 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.80 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 98.0 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.72 98.5 _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.32 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC3_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_TBE(Full)_CBS.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CCSDT_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.31 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.53 88.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.56 91.3 0.052 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 90.6 0.242 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.51 92.4 0.028 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.61 91.6 0.023 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.33 97.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.45 98.7 _ false\n", - "/QUESTDB_website/data/abs/pyridazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n", - "/QUESTDB_website/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 1.77 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.51 _ _ false\n", - "/QUESTDB_website/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.61 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.82 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.16 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.83 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CC3_6-31+G(d).dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.14 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.60 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CC3_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.09 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.21 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CC3_6-31+G(d).dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.62 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.28 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.10 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.22 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.65 _ _ true\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.64 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.93 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.92 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.98 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_TBE_CBS_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 8.04 12 _ false\n 1 1 A_g 3 1 A_g double 8.69 71 _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.35 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.02 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CC3_6-31+G(d).dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 91.2 0.004 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 6.12 3.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};double) 7.10 49.9 0.131 true\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 73.6 0.090 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.28 98.0 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.64 96.9 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 98.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 6.05 10.0 _ true\n", - "/QUESTDB_website/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.07 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CC3_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.78 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.71 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CCSDT_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.63 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.89 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.92 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.18 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.50 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.05 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.07 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.52 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.77 _ _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.56 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ true\n", - "/QUESTDB_website/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.71 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.34 92.6 _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 97.2 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 95.9 0.000 false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.98 92.2 _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.03 82.9 0.458 false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 13.09 92.8 0.296 false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.46 87.4 0.000 false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.01 98.4 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.66 98.8 _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.66 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.62 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.98 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.53 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.46 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.29 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.30 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.36 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.22 _ _ true\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.75 4 _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.29 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CCSDT_6-31+G(d).dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.70 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.23 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3_6-31+G(d).dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 10.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 11.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n", - "/QUESTDB_website/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.20 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.47 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.20 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.50 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.03 _ _ false\n", - "/QUESTDB_website/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.13 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.51 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.38 73 _ false\n", - "/QUESTDB_website/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n", - "/QUESTDB_website/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.15 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.22 1 _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.64 0 _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.35 5 _ false\n", - "/QUESTDB_website/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.53 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.49 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.34 92.2 1.115 false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 65.3 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 93.6 0.009 false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.86 93.5 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 97.9 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 98.3 _ false\n", - "/QUESTDB_website/data/abs/ch3_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.85 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.96 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.18 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.65 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.86 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.64 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.88 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.32 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVQZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.61 _ _ false\n", - "/QUESTDB_website/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.84 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.70 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.23 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.48 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.79 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.62 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.79 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_TBE_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.22 93.3 0.664 false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 94.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 75.1 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 94.1 0.001 false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 94.1 0.049 false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.68 93.8 0.055 false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.36 98.4 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 98.7 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.29 97.9 _ false\n", - "/QUESTDB_website/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.63 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_TBE(Full)_CBS.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.07 _ _ false\n", - "/QUESTDB_website/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.35 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.80 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.32 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.33 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_FCI_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.40 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.72 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.08 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.54 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.74 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.42 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.50 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_FCI_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/oh_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.10 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 8.02 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.08 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.35 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ true\n", - "/QUESTDB_website/data/abs/diazomethane_exp.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.9 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.66 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 92.1 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 98.7 _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.16 _ _ false\n", - "/QUESTDB_website/data/abs/f2bs_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.51 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.99 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.12 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n", - "/QUESTDB_website/data/abs/furan_TBE(Full)_CBS.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.11 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.14 93.5 0.008 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.20 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.05 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.61 97.9 _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.26 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.81 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.39 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.92 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.40 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 _ 6.68 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.94 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.60 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.31 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.32 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ true\n", - "/QUESTDB_website/data/abs/water_CCSDT_6-31+G(d).dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 8.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.73 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.15 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.51 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.52 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_exp.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.7 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n", - "/QUESTDB_website/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.59 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.85 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.28 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.29 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.92 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.12 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.47 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.40 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.84 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.11 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.45 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.73 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.78 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.49 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.38 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CC3_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.39 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.98 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.54 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.75 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", - "/QUESTDB_website/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.44 _ _ false\n 1 2 A_2 1 2 A_1 _ 4.95 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.86 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.05 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.34 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.05 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.15 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.07 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.21 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_TBE_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.64 87.6 0.070 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.98 91.5 0.079 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.14 92.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.14 90.1 0.010 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.21 91.8 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.49 92.8 0.000 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 92.4 0.082 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.31 86.5 0.314 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.92 98.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 97.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.93 96.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 97.5 _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC3_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.20 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 93.9 _ false\n", - "/QUESTDB_website/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.16 _ _ false\n", - "/QUESTDB_website/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.78 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.07 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.05 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.09 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.58 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CC3_6-31+G(d).dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 92.8 0.001 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.79 95.1 0.071 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 98.0 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 98.9 _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.91 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.72 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 1 _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CC3_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.28 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.60 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.30 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.78 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.24 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.53 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.46 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.26 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_TBE_CBS_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 12.56 61 _ false\n", - "/QUESTDB_website/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.32 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 _ _ true\n", - "/QUESTDB_website/data/abs/benzene_TBE_CBS_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} double 8.28 73 _ false\n 1 1 A_{1g} 2 1 A_{1g} double 10.54 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.26 0 _ false\n", - "/QUESTDB_website/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 94.4 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 94.1 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.10 98.5 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 98.2 _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.64 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.56 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CCSDT_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.58 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.85 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.93 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.53 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.73 2 _ false\n", - "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_TBE_CBS_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime double 4.74 2 _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.40 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.94 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.80 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", - "/QUESTDB_website/data/abs/hps_TBE(Full)_CBS.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.61 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_exp.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.68 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) $>$ _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 1 _ false\n", - "/QUESTDB_website/data/abs/hpo_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.48 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.12 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.81 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.92 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.19 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.27 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.76 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.06 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.42 _ _ true\n", - "/QUESTDB_website/data/abs/ketene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.22 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.32 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ true\n", - "/QUESTDB_website/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.21 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.69 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.45 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.85 _ _ false\n", - "/QUESTDB_website/data/abs/ch_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 3.11 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 3.61 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.45 _ _ false\n", - "/QUESTDB_website/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.18 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n", - "/QUESTDB_website/data/abs/water_FCI_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.68 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.46 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.02 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.30 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.58 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.34 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n", - "/QUESTDB_website/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.15 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.75 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CC2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.03 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.70 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.60 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.06 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.40 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.95 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.80 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.22 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.43 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.18 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.66 1 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.22 1 _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.36 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_TBE_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 93.5 0.086 false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.16 93.7 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.33 94.0 0.003 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.96 93.6 0.008 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 98.2 _ false\n", - "/QUESTDB_website/data/abs/acrolein_TBE(Full)_CBS.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 87.6 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.69 91.2 0.344 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.74 79.4 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.12 89.4 0.109 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.50 97.0 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.95 98.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 98.4 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.55 92.7 _ true\n", - "/QUESTDB_website/data/abs/water_CC3_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.23 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.79 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.32 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.89 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.78 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.19 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.87 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.70 87.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.63 85.3 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 3.16 1.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 89.2 0.378 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 5.43 51.7 0.003 true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.88 97.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.51 98.1 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 3.13 4.2 _ true\n", - "/QUESTDB_website/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", - "/QUESTDB_website/data/abs/furan_exp.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.75 _ _ false\n", - "/QUESTDB_website/data/abs/bef_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.15 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.60 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.16 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.34 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.10 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.23 0 _ false\n", - "/QUESTDB_website/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.75 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_TBE(Full)_CBS.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 91.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.06 93.9 0.035 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 94.4 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 91.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 98.1 _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 94.4 _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.86 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.29 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.74 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.35 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.35 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.72 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.76 3 _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.65 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.38 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.13 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.45 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CC3_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.81 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.15 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_TBE(Full)_CBS.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 88.3 0.014 false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.78 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 85.7 _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.23 90.4 _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.36 90.9 0.016 false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.76 82.6 _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.93 90.0 0.451 false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.34 96.7 _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 96.6 _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 96.2 _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 98.2 _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 96.9 _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 97.6 _ false\n", - "/QUESTDB_website/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_TBE(Full)_CBS.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.88 91.0 0.000 false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.25 88.3 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.60 0.5 _ true\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.58 83.9 _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.78 91.7 0.095 false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.50 97.6 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 97.4 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 98.5 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 98.8 _ false\n", - "/QUESTDB_website/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.17 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.00 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_FCI_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.52 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.84 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.94 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CC3_aug-cc-pVDZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.37 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.74 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.51 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.03 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.20 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CC2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", - "/QUESTDB_website/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.12 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.53 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CC3_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 88.3 0.014 false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.78 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 85.7 _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.24 90.4 _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.32 90.9 0.016 false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.78 82.6 _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.94 90.0 0.451 false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.33 96.7 _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 96.6 _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 96.2 _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.85 98.2 _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 96.9 _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 97.6 _ false\n", - "/QUESTDB_website/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.14 90.1 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 93.8 0.016 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 91.4 0.210 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.79 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.35 98.0 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.82 98.5 _ false\n", - "/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ 0.033 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 87.2 0.755 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 98.0 _ false\n", - "/QUESTDB_website/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.18 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.70 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.31 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.00 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 2.34 _ _ true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 4.19 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 2.35 _ _ true\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.26 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.93 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.34 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.15 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.25 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.74 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.40 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.61 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.48 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.52 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.92 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.19 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.38 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.68 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.64 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.98 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.65 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.74 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.21 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.24 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.44 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.98 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.35 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.08 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.28 97.0 _ false\n", - "/QUESTDB_website/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.51 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.00 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.19 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.28 85.4 0.011 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.44 93.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 93.3 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 92.8 0.224 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.49 97.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 98.6 _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 1 _ false\n", - "/QUESTDB_website/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.93 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.91 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.78 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.13 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.41 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.71 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.98 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.78 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.07 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.95 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.49 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.67 75 _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.02 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CC3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.80 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.99 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.75 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.97 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.33 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.82 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.49 _ _ false\n", - "/QUESTDB_website/data/abs/water_TBE_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.62 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.41 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.99 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.25 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.24 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.54 98.2 _ false\n", - "/QUESTDB_website/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.17 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.48 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.17 32 _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.84 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.12 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.83 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.84 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.55 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.79 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.31 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.50 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.75 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.60 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_FCI_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.44 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.32 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.66 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.67 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.71 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.09 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.22 _ _ false\n", - "/QUESTDB_website/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.14 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.54 _ _ false\n", - "/QUESTDB_website/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.51 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.40 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n", - "/QUESTDB_website/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.68 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.61 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CCSDT_6-31+G(d).dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.04 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.52 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.7 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.85 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.79 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.37 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.03 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.54 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.67 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CCSDT_6-31+G(d).dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.74 _ _ false\n", - "/QUESTDB_website/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.78 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.36 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.18 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.36 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.65 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.76 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", - "/QUESTDB_website/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.74 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.36 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.14 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.46 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.74 2 _ false\n", - "/QUESTDB_website/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.62 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.63 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 85.8 0.000 false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 90.3 0.067 false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 92.7 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 84.7 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 83.8 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 92.8 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 92.5 _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 90.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 91.9 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 90.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 87.5 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 71.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 97.7 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 96.6 _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 97.8 _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 96.8 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 97.3 _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 95.6 _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 95.2 _ true\n", - "/QUESTDB_website/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 86.4 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 96.9 _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.26 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.41 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.19 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.32 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.78 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n", - "/QUESTDB_website/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.51 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.03 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.97 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.02 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.66 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.12 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.29 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.18 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.89 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.44 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.59 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ true\n", - "/QUESTDB_website/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.79 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.66 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.96 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.72 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.58 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.35 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSDT_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.87 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.11 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_CC2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.83 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.72 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.47 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.66 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.97 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.65 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.06 _ _ false\n", - "/QUESTDB_website/data/abs/bh2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.18 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.15 _ _ false\n", - "/QUESTDB_website/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.29 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.02 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.40 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", - "/QUESTDB_website/data/abs/hco_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.09 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.45 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.59 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", - "/QUESTDB_website/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CC3_6-31+G(d).dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 7.04 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.48 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC3_aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.62 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CCSDT_6-31+G(d).dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_FCI_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.7 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.4 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.7 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.96 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CC3_6-31+G(d).dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.48 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.62 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.97 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.66 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.5 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.66 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.66 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", - "/QUESTDB_website/data/abs/water_exp.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.20 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.67 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 8.90 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.46 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.62 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.94 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.43 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.92 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.17 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.28 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.97 _ 0.003 false\n", - "/QUESTDB_website/data/abs/water_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.24 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.51 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.77 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.61 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.70 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.11 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.52 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ true\n", - "/QUESTDB_website/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.74 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.36 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.14 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.90 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.70 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.39 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_TBE(Full)_CBS.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.55 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.80 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.47 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.55 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.52 78.9 0.001 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.31 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.38 97.9 _ false\n", - "/QUESTDB_website/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.60 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.62 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.48 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.05 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.50 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.36 _ _ false\n", - "/QUESTDB_website/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 3.04 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 5.01 _ _ false\n", - "/QUESTDB_website/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.34 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.35 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_FCI_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.71 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.79 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.21 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.20 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.51 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.11 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_TBE(Full)_CBS.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.81 89.0 0.000 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.53 92.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 97.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 98.3 _ false\n", - "/QUESTDB_website/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.65 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC3_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.57 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.07 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.93 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.26 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.40 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 91.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.06 97.8 _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.62 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.55 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.56 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.55 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.20 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.56 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.38 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.49 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.23 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.13 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.75 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ 0.001 false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.69 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.06 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.01 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.80 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.46 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.11 86.4 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.91 96.9 _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.87 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.07 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 85.8 0.000 false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 90.3 0.067 false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 92.7 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 84.7 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 83.8 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 92.8 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 92.5 _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 90.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.32 91.9 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 90.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 87.5 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 71.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 97.7 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 96.6 _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 97.8 _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 96.8 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 97.3 _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 95.6 _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 95.2 _ true\n", - "/QUESTDB_website/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.38 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.25 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.30 _ _ false\n", - "/QUESTDB_website/data/abs/vinyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.26 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.69 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.20 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.02 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.55 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.76 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.26 87.7 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.55 91.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.34 90.8 0.003 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.54 86.5 0.047 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.98 91.1 0.018 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.02 91.2 0.003 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 90.8 0.320 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.93 96.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 97.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.35 97.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.79 98.1 _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.35 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.50 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.36 _ _ false\n", - "/QUESTDB_website/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.71 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.79 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.93 _ _ false\n", - "/QUESTDB_website/data/abs/nco_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.94 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_exp.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 4.81 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 2.7 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 3.21 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.73 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.24 92.9 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 92.4 0.015 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 93.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.26 92.5 0.164 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 86.3 0.001 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 92.6 0.003 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 98.3 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.21 97.6 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.45 97.8 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.91 97.4 _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.32 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.04 _ _ false\n", - "/QUESTDB_website/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.94 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.73 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.48 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.81 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.05 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.26 0 _ false\n", - "/QUESTDB_website/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.07 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.05 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.89 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.65 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVT\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.59 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.07 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ true\n", - "/QUESTDB_website/data/abs/sicl2_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.90 _ 0.031 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.98 91.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.23 91.7 0.021 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.13 92.4 0.037 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.23 91.9 0.052 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.67 91.7 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.22 90.8 0.001 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.43 90.4 0.135 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 98.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 99.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 97.1 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.94 97.4 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.10 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.42 97.9 _ false\n", - "/QUESTDB_website/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.04 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3_6-31+G(d).dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.66 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.19 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.28 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.89 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.91 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.13 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.64 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.03 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.41 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_TBE_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.73 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.74 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.31 97.3 _ false\n", - "/QUESTDB_website/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 3.18 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 4.58 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 5.47 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.68 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.88 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.45 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.58 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.91 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.32 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.93 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.07 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.96 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.48 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.99 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.07 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.00 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.91 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_FCI_6-31+G(d).dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.98 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.83 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_FCI_6-31+G(d).dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.78 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n", - "/QUESTDB_website/data/abs/co+_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.28 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.74 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.89 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.39 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.80 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.88 _ _ false\n", - "/QUESTDB_website/data/abs/water_FCI_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.41 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.99 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.24 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.54 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.38 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.16 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_exp.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 4.77 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.66 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_TBE(Full)_CBS.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 96.5 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 93.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 99.2 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 99.0 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 98.8 _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.87 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.73 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.91 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 13.10 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.15 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CC3_6-31+G(d).dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.20 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.65 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.20 1 _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.58 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.68 1 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.24 1 _ false\n", - "/QUESTDB_website/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.91 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 12.92 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVDZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_TBE(Full)_CBS.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.54 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.02 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 85.3 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.96 84.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.57 0.0 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 88.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 88.4 0.471 true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 79.8 0.001 true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.95 76.2 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 74.8 _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.38 83.5 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 86.6 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.58 96.0 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.72 95.6 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 97.7 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 97.9 _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_TBE(Full)_CBS.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 91.3 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 97.9 _ false\n", - "/QUESTDB_website/data/abs/isobutene_CC3_aug-cc-pVQZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.47 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.54 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.11 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.44 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.82 _ _ false\n", - "/QUESTDB_website/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.06 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.47 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.56 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.38 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_TBE_CBS_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 5.54 1 _ false\n", - "/QUESTDB_website/data/abs/beh_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.50 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.46 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.40 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.38 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.42 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.36 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.21 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.64 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.60 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.11 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.63 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.60 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.68 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.20 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.57 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.28 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ true\n", - "/QUESTDB_website/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.21 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};n,n \\rightarrow \\pi^\\star,\\pi^\\star) 3.00 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.09 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.48 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CC3_6-31+G(d).dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.39 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.88 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.52 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.78 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.89 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.62 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ true\n", - "/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pV5Z.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_TBE(Full)_CBS.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.86 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 7.81 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.77 _ _ false\n", - "/QUESTDB_website/data/abs/hps_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_exp.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : experimental\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.33 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.40 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.14 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CC3_aug-cc-pVDZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.01 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.99 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.98 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CC3_6-31+G(d).dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.04 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.8 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.82 _ _ false\n", - "/QUESTDB_website/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.19 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.22 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.07 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.40 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.94 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.39 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.26 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 6.83 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.04 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.00 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.62 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.18 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.52 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ true\n", - "/QUESTDB_website/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.48 _ _ false\n 1 2 A_2 1 2 A_1 _ 5.01 _ _ false\n", - "/QUESTDB_website/data/abs/hoc_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.92 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.85 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.52 _ _ false\n", - "/QUESTDB_website/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.83 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.23 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_exp.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.0 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.0 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.4 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CCSDT_6-31+G(d).dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.28 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.17 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.52 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.46 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.40 95.1 0.078 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 95.8 0.346 false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.07 95.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 99.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 98.5 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.98 98.4 _ false\n", - "/QUESTDB_website/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.02 _ _ true\n", - "/QUESTDB_website/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.38 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.51 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.89 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CC3_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.31 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.20 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.31 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 85.8 1.182 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.47 97.7 _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.0 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 9.17 12 _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.69 71 _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC3_6-31+G(d).dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.22 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.49 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ true\n", - "/QUESTDB_website/data/abs/cclf_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.66 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.22 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.90 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.56 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.85 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.40 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.35 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.66 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.11 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.75 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.94 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CC3_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n", - "/QUESTDB_website/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.40 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", - "/QUESTDB_website/data/abs/co+_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.33 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 5.76 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.10 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.30 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.28 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CCSD_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.87 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.85 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.50 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.69 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.86 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.05 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.18 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.11 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.75 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.78 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.52 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.96 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.16 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.23 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.02 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.48 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.04 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.60 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.65 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.80 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.44 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.00 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.21 1 _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.62 1 _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.35 6 _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.02 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.38 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.87 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.29 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.53 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.48 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.23 0 _ false\n", - "/QUESTDB_website/data/abs/diazirine_CC2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.75 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.37 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.90 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.57 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CC3_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.20 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.43 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.54 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.02 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.49 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.20 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.44 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.91 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.42 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.47 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.73 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_FCI_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.86 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.52 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.50 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.46 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.21 _ _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.62 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.35 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.69 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_exp.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.44 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.24 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_CC3_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 92.5 0.002 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.31 90.9 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.45 93.5 0.000 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 93.8 0.132 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.51 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 98.8 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.13 98.3 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.83 98.4 _ false\n", - "/QUESTDB_website/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.15 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CC2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC3_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.69 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.35 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.74 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.26 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.53 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.52 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_exp.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.64 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.96 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.81 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.44 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 98.4 _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.91 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.77 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.44 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.43 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ true\n", - "/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.30 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.69 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.56 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.18 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.06 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.96 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.42 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_TBE_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 87.6 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 85.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 88.2 0.025 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 89.1 0.373 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.20 89.1 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 96.3 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 98.4 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 96.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 96.1 _ false\n", - "/QUESTDB_website/data/abs/nco_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.89 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 4.73 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 94.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.44 98.5 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 98.2 _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.44 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.59 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.23 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.78 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.42 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CC3_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.74 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.62 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.40 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_exp.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.57 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.94 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.60 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.42 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ _ false\n", - "/QUESTDB_website/data/abs/hps_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 90.3 _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CC3_6-31+G(d).dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.99 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.78 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.69 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.31 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.62 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.94 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.83 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CCSDT_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.64 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", - "/QUESTDB_website/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.14 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.75 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.43 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.16 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.11 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.76 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.79 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 _ _ true\n", - "/QUESTDB_website/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 92.2 1.115 false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 65.3 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.79 93.6 0.009 false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 93.5 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 97.9 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 98.3 _ false\n", - "/QUESTDB_website/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 2.24 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.68 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.22 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.92 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.23 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.19 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.42 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.56 _ 0.007 false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.10 94.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.29 94.3 0.063 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.74 98.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.94 98.4 _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.22 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.54 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.04 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.88 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.72 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.82 _ _ false\n", - "/QUESTDB_website/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.53 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_TBE(Full)_CBS.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.44 95.1 0.078 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.89 95.8 0.346 false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.09 95.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 99.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.28 98.5 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.00 98.4 _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.22 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.89 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.02 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_TBE(Full)_CBS.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.53 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.69 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.31 97.3 _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.71 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ true\n", - "/QUESTDB_website/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.84 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.12 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", - "/QUESTDB_website/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.16 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.75 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_FCI_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.33 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.96 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.24 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.90 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.44 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.49 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.45 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.40 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.76 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 94.1 _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 93.4 _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 98.5 _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.26 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.53 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.93 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.88 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.77 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.69 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.63 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.87 _ _ false\n", - "/QUESTDB_website/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.12 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.56 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_FCI_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 89.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.96 92.3 0.012 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 90.8 0.178 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.43 98.9 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.72 97.6 _ false\n", - "/QUESTDB_website/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.30 _ _ false\n", - "/QUESTDB_website/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.67 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.81 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.56 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.77 67 _ false\n", - "/QUESTDB_website/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ true\n", - "/QUESTDB_website/data/abs/ethylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.91 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.08 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.92 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.22 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.03 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.40 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.43 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.29 85.4 0.011 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.47 93.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.98 93.3 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.03 92.8 0.224 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.50 97.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 98.6 _ false\n", - "/QUESTDB_website/data/abs/hpo_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 90.9 _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.09 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.96 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.28 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 7.91 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.85 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.22 4 _ false\n", - "/QUESTDB_website/data/abs/hsif_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.56 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.20 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.86 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.77 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.62 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.02 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.05 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.58 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.79 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.56 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.83 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n", - "/QUESTDB_website/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.51 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.94 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.99 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.07 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.00 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.20 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.57 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.50 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.96 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.70 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.25 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.99 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.26 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.46 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.81 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.86 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.00 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.54 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_TBE_CBS_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 5.75 67 _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.34 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.61 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.17 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.34 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.68 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.32 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_exp.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.5 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.1 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.1 _ _ true\n", - "/QUESTDB_website/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.27 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_FCI_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.40 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.82 4 _ false\n", - "/QUESTDB_website/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.01 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.12 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.22 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_TBE(Full)_CBS.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.38 94.1 _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.64 93.4 _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.93 98.5 _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.84 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.03 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.30 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", - "/QUESTDB_website/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.93 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.19 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 _ 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.76 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.17 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.65 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDT_6-31+G(d).dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 10.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 11.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.61 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.62 _ _ false\n", - "/QUESTDB_website/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.51 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.83 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.01 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.03 87.5 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.80 97.2 _ false\n", - "/QUESTDB_website/data/abs/benzene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.42 _ _ false\n", - "/QUESTDB_website/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.91 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.27 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CCSDT_6-31+G(d).dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.54 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.86 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CC3_6-31+G(d).dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.66 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.08 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.39 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.66 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.39 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.18 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.11 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.28 0 _ false\n", - "/QUESTDB_website/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.48 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CC3_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.05 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.22 _ _ false\n", - "/QUESTDB_website/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.43 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 _ 6.67 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n", - "/QUESTDB_website/data/abs/no_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.13 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.30 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CC3_aug-cc-pVQZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.78 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.43 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.75 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.20 5 _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.08 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.35 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.28 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.43 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.02 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.08 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.74 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.39 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.82 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.46 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_6-31+G(d).dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.29 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.49 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.20 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVDZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.73 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.51 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 91.1 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.46 90.5 0.000 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.47 90.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.51 90.6 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.62 91.2 0.029 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.13 97.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 98.7 _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.17 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.26 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.37 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.89 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.30 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.52 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_TBE_CBS_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g double 2.06 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ double 2.40 0 _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.42 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.91 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.17 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CC2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.85 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.76 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_TBE(Full)_CBS.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.33 92.6 _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.91 97.2 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.31 95.9 0.000 false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.30 92.2 _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.73 82.9 0.458 false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.95 92.8 0.296 false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.27 87.4 0.000 false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.74 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.03 98.4 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.88 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.65 98.8 _ false\n", - "/QUESTDB_website/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.39 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.91 _ _ false\n", - "/QUESTDB_website/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 3.10 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 3.55 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.40 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.91 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.47 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.64 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.45 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.99 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.81 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.95 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSD_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.49 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_exp.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.26 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.38 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_TBE_CBS_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 double 10.34 34 _ false\n", - "/QUESTDB_website/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.01 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.54 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CC3_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.09 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.65 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.20 1 _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.87 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.08 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.56 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.38 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.76 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", - "/QUESTDB_website/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.48 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.94 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3_6-31+G(d).dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.64 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.87 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.35 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.87 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 89.8 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.69 87.9 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 4.61 0.7 _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 83.1 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 85.4 0.055 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 81.7 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.53 87.7 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.15 0.7 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.12 80.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.91 85.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 97.1 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 96.3 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.20 97.0 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.49 98.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 97.5 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 96.4 _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.11 96.6 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.51 5.7 _ true\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 96.6 _ false\n", - "/QUESTDB_website/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.65 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.75 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.55 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.70 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.08 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n", - "/QUESTDB_website/data/abs/hco_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.10 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.44 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 93.1 0.168 false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.92 93.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.06 91.8 _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.95 91.5 0.003 false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 92.9 0.200 false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.72 92.4 0.106 false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.27 98.4 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 97.5 _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.47 98.0 _ false\n", - "/QUESTDB_website/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.48 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.93 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_TBE(Full)_CBS.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.28 87.7 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.56 91.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.40 90.8 0.003 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 86.5 0.047 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.01 91.1 0.018 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.08 91.2 0.003 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.26 90.8 0.320 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 96.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 97.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.37 97.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.81 98.1 _ false\n", - "/QUESTDB_website/data/abs/furan_CCSDT_6-31+G(d).dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.77 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.71 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_TBE(Full)_CBS.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.61 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.79 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_TBE_CBS_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D double 7.06 34 _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ \n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.11 88.5 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 86.5 0.190 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 88.5 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.53 87.3 _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 84.1 _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 82.6 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 83.1 _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 88.5 0.028 true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 85.3 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 84.8 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.49 90.5 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 96.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 97.2 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.75 97.7 _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 97.1 _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 48.0 _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 95.3 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 96.6 _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 96.6 _ true\n", - "/QUESTDB_website/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.75 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.22 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.02 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.40 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.41 89.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 84.8 0.000 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 83.0 0.007 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.34 91.8 0.048 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 89.0 0.228 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.92 91.3 0.084 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.28 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.32 94.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.01 96.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.01 98.2 _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.04 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.34 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", - "/QUESTDB_website/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.62 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.79 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.55 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.63 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.41 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.43 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.21 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.49 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.23 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CC3_aug-cc-pVQZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 6.86 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.89 _ _ false\n", - "/QUESTDB_website/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.43 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.42 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CC3_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.36 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.80 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.66 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.27 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.75 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.61 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.15 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.51 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.26 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.14 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.51 _ _ false\n", - "/QUESTDB_website/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.40 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.12 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.76 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.09 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.43 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.08 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.84 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.97 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.42 _ _ false\n", - "/QUESTDB_website/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.86 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 4.81 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.87 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.22 _ _ true\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_exp.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.12 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.00 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.03 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 5.96 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.73 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.98 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.79 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.48 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.94 _ _ true\n", - "/QUESTDB_website/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.04 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.00 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.44 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.45 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.54 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.94 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.68 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.24 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.40 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.81 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.60 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.20 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.86 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CC3_6-31+G(d).dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.61 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.15 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.12 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.34 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.07 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.24 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.73 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.79 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.53 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.29 _ _ false\n", - "/QUESTDB_website/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.15 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.41 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.51 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.83 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.56 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.36 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.16 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.93 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_TBE(Full)_CBS.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.54 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.10 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.16 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.17 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n", - "/QUESTDB_website/data/abs/maleimide_CC3_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 87.6 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 85.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 88.2 0.025 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 89.1 0.373 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 89.1 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 96.3 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 98.4 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 96.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 96.1 _ false\n", - "/QUESTDB_website/data/abs/hsif_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.21 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.63 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.78 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.33 _ _ false\n", - "/QUESTDB_website/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.81 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.71 87.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.62 85.3 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 4.40 1.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 89.2 0.378 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 5.89 51.7 0.003 true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.88 97.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.52 98.1 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 4.39 4.2 _ true\n", - "/QUESTDB_website/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.96 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.81 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.76 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.42 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC3_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 _ 6.70 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CC3_aug-cc-pVDZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.23 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n", - "/QUESTDB_website/data/abs/cno_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 1.75 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.52 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.40 _ _ false\n", - "/QUESTDB_website/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.05 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.46 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.55 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.36 _ _ false\n", - "/QUESTDB_website/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.39 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.45 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 1 3 A{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.85 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_TBE(Full)_CBS.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.50 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.64 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.03 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.41 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.08 75 _ false\n", - "/QUESTDB_website/data/abs/pyrrole_exp.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.1 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.06 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.26 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.21 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.05 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.16 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.76 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.41 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.96 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.22 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVQZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.63 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_TBE_CBS_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 4.60 1 _ false\n 1 1 A_g 1 1 B_{3g} double 6.14 1 _ false\n 1 1 A_g 1 3 B_{3g} double 5.51 6 _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.44 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.22 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.02 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.80 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.78 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.74 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.74 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.30 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.07 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.21 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.36 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 4.37 _ _ true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};double) 4.59 _ _ true\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 4.30 _ _ true\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.64 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_TBE(Full)_CBS.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.54 88.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.61 91.3 0.052 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.86 90.6 0.242 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.52 92.4 0.028 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.64 91.6 0.023 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.34 97.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 98.7 _ false\n", - "/QUESTDB_website/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.26 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 6.83 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.31 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n", - "/QUESTDB_website/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.20 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CCSDT_6-31+G(d).dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.23 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.00 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.51 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.21 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.11 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.60 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.15 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.14 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_FCI_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.41 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.19 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_TBE_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 87.6 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.69 91.2 0.344 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.72 79.4 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.08 89.4 0.109 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 97.0 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 98.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.18 98.4 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.54 92.7 _ true\n", - "/QUESTDB_website/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.69 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.96 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.17 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_FCI_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.60 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.93 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 9.17 28 _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.77 72 _ false\n", - "/QUESTDB_website/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.64 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.62 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.29 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.1 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.59 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.57 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.42 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.85 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.91 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.06 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.83 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_exp.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.1 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.2 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.2 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.0 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.1 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CCSDT_6-31+G(d).dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.46 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.56 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n", - "/QUESTDB_website/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.70 _ _ false\n 1 2 A_2 1 2 A_1 _ 5.12 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 88.7 0.347 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 98.3 _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.91 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.31 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ true\n", - "/QUESTDB_website/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.76 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.29 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.87 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_TBE_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.08 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.15 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.85 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n", - "/QUESTDB_website/data/abs/allyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.39 _ _ false\n 1 2 A_2 1 2 A_1 _ 4.99 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.83 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.66 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.40 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.18 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.24 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.73 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.79 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.53 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.29 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_FCI_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.88 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.68 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.07 _ _ false\n", - "/QUESTDB_website/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.62 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.33 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.68 76 _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_FCI_6-31+G(d).dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.08 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CC2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.66 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.79 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.38 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.10 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.11 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.63 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.38 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.08 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n", - "/QUESTDB_website/data/abs/water_TBE(Full)_CBS.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.70 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.47 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.97 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.33 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.30 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.59 98.2 _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_exp.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : experimental\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.6 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.5 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.92 _ _ true\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.7 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.79 85.3 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 84.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.02 0.0 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 88.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 88.4 0.471 true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 79.8 0.001 true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 76.2 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 74.8 _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 83.5 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.20 86.6 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.56 96.0 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 95.6 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.14 97.7 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 97.9 _ false\n", - "/QUESTDB_website/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.13 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.80 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.76 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.17 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.92 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.94 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.04 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.29 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.90 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.47 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.80 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_exp.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.92 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.78 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 12.96 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.88 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.62 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.12 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.07 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.79 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.03 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.52 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ 0.002 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.50 _ 0.026 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_exp.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.91 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.90 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.33 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.27 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_exp.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.8 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.35 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.73 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.2 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6 _ _ true\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 88.7 0.347 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 98.3 _ false\n", - "/QUESTDB_website/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.97 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CCSDT_6-31+G(d).dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.76 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.62 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVDZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 6.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.60 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.24 _ _ false\n", - "/QUESTDB_website/data/abs/oh_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.66 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.96 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC3_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 9.27 7 _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.88 73 _ false\n", - "/QUESTDB_website/data/abs/pyridine_TBE(Full)_CBS.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.95 88.4 0.004 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 86.5 0.028 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.41 87.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 92.1 0.010 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.80 89.7 0.011 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.84 93.2 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.42 90.0 0.319 true\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.40 93.6 0.045 false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.40 90.5 0.291 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 98.5 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 97.3 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.38 95.8 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 97.7 _ false\n", - "/QUESTDB_website/data/abs/pyrazine_TBE(Full)_CBS.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.69 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.74 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.24 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.28 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.47 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.97 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.36 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.94 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.09 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.28 97.0 _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 7.80 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.77 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.50 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.11 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.45 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.36 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.50 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.45 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.25 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.82 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.24 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.09 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.71 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.25 _ _ true\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.77 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 13.06 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.36 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.26 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CC3_aug-cc-pVQZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.22 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.53 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.99 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.92 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_FCI_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.98 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.44 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.00 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ 0.001 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.74 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.06 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.91 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.19 34 _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.01 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.49 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 91.2 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.73 97.9 _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.27 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.04 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.78 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.03 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.89 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.18 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.59 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.97 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.39 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.93 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.13 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.27 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.71 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_exp.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.2 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.61 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_TBE(Full)_CBS.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.04 87.5 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 97.2 _ false\n", - "/QUESTDB_website/data/abs/hsif_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.05 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.79 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.92 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ true\n", - "/QUESTDB_website/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.61 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.25 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.69 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.43 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.67 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.96 _ _ false\n", - "/QUESTDB_website/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.14 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.77 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.90 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.50 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.12 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.42 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 94.9 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 98.9 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 98.8 _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.52 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.62 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.22 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.98 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.84 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CCSDTQ_6-31+G(d).dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 11.00 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.63 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.87 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.13 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", - "/QUESTDB_website/data/abs/water_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.15 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.56 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.92 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_TBE_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 91.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.01 93.9 0.035 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 94.4 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 91.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.79 98.1 _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 94.4 _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.53 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.45 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.02 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.78 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.38 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.57 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.34 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 96.5 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 93.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 99.2 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 99.0 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 98.8 _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.58 _ _ false\n", - "/QUESTDB_website/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_TBE(Full)_CBS.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.45 88.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 86.3 0.028 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.92 86.7 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.27 86.7 0.005 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.74 90.3 0.005 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 91.5 0.036 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.10 96.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 98.3 _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.67 96.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 97.4 _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC3_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.35 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.78 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.56 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.21 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_exp.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.76 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.34 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.34 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC3_6-31+G(d).dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.75 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.24 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CCSDT_6-31+G(d).dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.46 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_TBE(Full)_CBS.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 94.4 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.60 94.1 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.13 98.5 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 98.2 _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.42 20 _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_TBE(Full)_CBS.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 93.0 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.69 2.5 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.42 90.8 0.006 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.16 98.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.9 _ false\n", - "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.92 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.1 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.2 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.7 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.74 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.88 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.66 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.73 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.98 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CC3_6-31+G(d).dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.11 75 _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.75 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.74 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.46 _ _ true\n", - "/QUESTDB_website/data/abs/no_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.13 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.29 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.99 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.58 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVDZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.73 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.20 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.91 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.73 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_exp.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.22 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.11 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.34 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.93 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_FCI_6-31+G(d).dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 8.34 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.47 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.71 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.94 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.59 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.27 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.79 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.88 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 10.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.74 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.35 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.45 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.76 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.30 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.85 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.83 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.21 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_FCI_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.32 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.93 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.44 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.91 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.84 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.48 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.07 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.26 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.55 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.50 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 2.55 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.42 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.59 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CC3_6-31+G(d).dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 10.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.78 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.88 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC3_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.21 73 _ false\n", - "/QUESTDB_website/data/abs/hpo_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ 0.003 false\n", - "/QUESTDB_website/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.08 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.22 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.90 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.57 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.31 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.18 94.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 94.3 0.063 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.81 98.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 98.4 _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3_6-31+G(d).dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.51 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.85 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.48 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/cn_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.34 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.22 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.86 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.03 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.36 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.96 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.10 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ true\n", - "/QUESTDB_website/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.05 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.58 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.79 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.56 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", - "/QUESTDB_website/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.78 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.80 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.69 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.92 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.83 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.56 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ true\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.50 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.44 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.74 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.87 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.94 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.20 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.80 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 8.12 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.64 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ true\n", - "/QUESTDB_website/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.61 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.01 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.42 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_exp.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.48 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.71 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.40 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.18 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.89 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.89 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.04 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.85 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.65 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.55 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.48 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.18 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.11 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.75 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_TBE(Full)_CBS.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.41 89.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 84.8 0.000 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 83.0 0.007 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.40 91.8 0.048 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 89.0 0.228 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.94 91.3 0.084 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.28 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.36 94.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 96.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.01 98.2 _ false\n", - "/QUESTDB_website/data/abs/thioacetone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.41 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.7 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n", - "/QUESTDB_website/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.17 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.52 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.35 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.55 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.53 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_exp.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 5.63 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 5.99 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.13 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.10 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.89 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.41 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CC3_6-31+G(d).dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.89 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 8.12 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.62 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.92 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.74 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.02 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.62 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.14 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.61 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.83 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.49 5 _ false\n", - "/QUESTDB_website/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.24 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.68 _ _ false\n", - "/QUESTDB_website/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.18 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.45 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.59 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.22 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.96 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.34 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.23 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.71 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_exp.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.7 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.8 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.8 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.34 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.27 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.80 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.88 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.22 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.56 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.22 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.16 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.94 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CC3_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.60 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_exp.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.02 _ _ true\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.83 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.58 91.2 0.004 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 5.02 3.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};double) 6.00 49.9 0.131 true\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 73.6 0.090 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.29 98.0 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.65 96.9 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 98.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 4.91 10.0 _ true\n", - "/QUESTDB_website/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.68 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CC2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.55 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC3_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.62 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.92 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.54 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.07 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.28 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_TBE(Full)_CBS.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.81 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.64 89.3 0.251 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.41 89.6 0.111 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.2 _ false\n", - "/QUESTDB_website/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CC3_6-31+G(d).dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", - "/QUESTDB_website/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 3.17 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 4.39 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 5.36 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.54 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.78 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.75 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.14 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 12.04 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.25 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.40 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 11.08 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.60 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.50 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 94.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 99.1 _ false\n", - "/QUESTDB_website/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.96 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 89.0 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 86.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 85.8 0.016 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.72 86.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.17 88.5 0.001 false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 87.0 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.75 90.6 0.010 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.11 96.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.34 98.5 _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.82 97.3 _ false\n", - "/QUESTDB_website/data/abs/ph2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.77 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.91 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.12 34 _ false\n", - "/QUESTDB_website/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ \n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 91.3 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 97.9 _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.38 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.91 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.73 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.87 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 98.4 _ false\n", - "/QUESTDB_website/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", - "/QUESTDB_website/data/abs/bef_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.14 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", - "/QUESTDB_website/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.21 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.38 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_FCI_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.12 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.94 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.86 _ _ false\n", - "/QUESTDB_website/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.68 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.17 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.95 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.22 1 _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.62 2 _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.33 5 _ false\n", - "/QUESTDB_website/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.46 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.06 _ _ false\n", - "/QUESTDB_website/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.34 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.76 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.22 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.51 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.98 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.13 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.15 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.38 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ true\n", - "/QUESTDB_website/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 93.7 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.40 88.3 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.22 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.31 96.1 _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_exp.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.63 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_FCI_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.55 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 85.8 1.182 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.48 97.7 _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.76 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.48 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ true\n", - "/QUESTDB_website/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.92 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.95 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.27 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.47 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.50 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.79 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.45 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.30 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.26 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.67 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.66 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.91 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_TBE_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 90.7 0.003 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 98.1 _ false\n", - "/QUESTDB_website/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.58 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.57 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.87 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.03 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.01 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.66 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CCSDT_6-31+G(d).dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.90 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.72 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", - "/QUESTDB_website/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.50 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.46 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.04 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ true\n", - "/QUESTDB_website/data/abs/no_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.12 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.28 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.17 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.37 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CCSDT_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.28 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.88 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.40 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC3_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.27 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.81 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.70 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_TBE(Full)_CBS.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 95.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 95.5 _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.73 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.66 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.60 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.70 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.97 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.71 87.4 0.000 false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.78 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 87.9 0.000 false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.26 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.68 87.4 0.000 false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.54 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.93 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.13 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.03 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.65 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 95.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 95.5 _ false\n", + "/QUESTDB_website/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.19 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_TBE_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 87.9 0.000 false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.56 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.74 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.21 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 2.00 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.70 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CC3_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.01 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.93 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.24 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.99 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.22 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.01 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_TBE(Full)_CBS.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.70 87.4 _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 93.6 0.004 false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 92.7 0.000 false\n", + "/QUESTDB_website/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.53 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 93.4 _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.97 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_FCI_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.96 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.59 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.70 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.49 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.26 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.40 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 95.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 95.5 _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.66 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.73 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_TBE(Full)_CBS.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 93.4 _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.48 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 87.2 _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.66 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.06 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.30 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CC3_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.62 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 93.6 0.004 false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.98 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.28 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.87 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.81 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CC3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 87.9 0.000 false\n", + "/QUESTDB_website/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.31 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CCSDT_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.74 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.77 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.06 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.67 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.99 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.62 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.03 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.19 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CC3_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.20 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 87.8 0.000 false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.81 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.58 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.72 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.85 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CCSDT_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.60 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 93.4 _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.70 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.26 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.09 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 87.8 0.000 false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 92.7 0.000 false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.74 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_TBE(Full)_CBS.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.80 87.8 _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.70 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 93.4 _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.85 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.23 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 2.00 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.81 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.51 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.93 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.53 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CC3_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.80 87.8 0.000 false\n", + "/QUESTDB_website/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.93 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.06 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.54 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.58 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.26 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 92.7 0.000 false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.77 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.85 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.48 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.66 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_TBE(Full)_CBS.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 87.9 _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.24 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.04 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.18 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.68 87.4 0.000 false\n", + "/QUESTDB_website/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 93.6 0.004 false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.00 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_FCI_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.31 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.73 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_CC3_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 87.2 _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.09 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.74 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CCSDT_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.80 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 93.6 0.004 false\n", + "/QUESTDB_website/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 95.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 95.5 _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_TBE(Full)_CBS.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.66 92.7 _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.85 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.90 _ _ false\n", + "/QUESTDB_website/data/fluo/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n", + "/QUESTDB_website/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 87.2 _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/QUESTDB_website/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.60 _ _ false\n", + "/QUESTDB_website/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n", + "/QUESTDB_website/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", + "/QUESTDB_website/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/QUESTDB_website/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.19 _ _ false\n", + "/QUESTDB_website/data/structures/QUEST5/thioacrolein.xyz": "8\nThioacrolein,^1A^\\prime,CC3,aug-cc-pVTZ\nC 2.26325482 0.00000000 -0.46737002\nC 0.93372806 0.00000000 -0.65617151\nC 0.00471961 0.00000000 0.45188177\nS -1.62198503 0.00000000 0.30987938\nH 2.95091478 0.00000000 -1.29950822\nH 2.68266516 0.00000000 0.52991541\nH 0.51127228 0.00000000 -1.65069059\nH 0.46096733 0.00000000 1.43807578", + "/QUESTDB_website/data/structures/QUEST5/naphthalene.xyz": "18\nNaphthalene,^1A_g,CC3/cc-pVTZ\nC 0.00000000 0.70909494 0.00000000\nC 0.00000000 -0.70909494 0.00000000\nC 1.23710973 1.39618950 0.00000000\nC -1.23710973 1.39618950 0.00000000\nC 1.23710973 -1.39618950 0.00000000\nC -1.23710973 -1.39618950 0.00000000\nC 2.42344619 0.70691221 0.00000000\nC -2.42344619 0.70691221 0.00000000\nC 2.42344619 -0.70691221 0.00000000\nC -2.42344619 -0.70691221 0.00000000\nH 1.23239147 2.47628164 0.00000000\nH -1.23239147 2.47628164 0.00000000\nH 1.23239147 -2.47628164 0.00000000\nH -1.23239147 -2.47628164 0.00000000\nH 3.35966148 1.24119417 0.00000000\nH -3.35966148 1.24119417 0.00000000\nH 3.35966148 -1.24119417 0.00000000\nH -3.35966148 -1.24119417 0.00000000", + "/QUESTDB_website/data/structures/QUEST5/cyclopentadienone.xyz": "10\nCyclopentadienone,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.76853878\nC 0.00000000 1.19974276 -0.13448057\nC 0.00000000 -1.19974276 -0.13448057\nC 0.00000000 0.74909075 -1.39624830\nC 0.00000000 -0.74909075 -1.39624830\nO 0.00000000 0.00000000 1.98144505\nH 0.00000000 2.21416694 0.22305399\nH 0.00000000 -2.21416694 0.22305399\nH 0.00000000 1.34284493 -2.29584273\nH 0.00000000 -1.34284493 -2.29584273", + "/QUESTDB_website/data/structures/QUEST5/benzoquinone.xyz": "12\nBenzoquinone,^1A_g,CC3,aug-cc-pVTZ\nC 1.43654376 0.00000000 0.00000000\nC -1.43654376 0.00000000 0.00000000\nC 0.67018012 1.26325165 0.00000000\nC 0.67018012 -1.26325165 0.00000000\nC -0.67018012 1.26325165 0.00000000\nC -0.67018012 -1.26325165 0.00000000\nO 2.65968513 0.00000000 0.00000000\nO -2.65968513 0.00000000 0.00000000\nH 1.25530716 2.17131386 0.00000000\nH 1.25530716 -2.17131386 0.00000000\nH -1.25530716 2.17131386 0.00000000\nH -1.25530716 -2.17131386 0.00000000", + "/QUESTDB_website/data/structures/QUEST5/streptocyanine-c5.xyz": "16\nStreptocyanine-C5,^1A_1,CC3/cc-pVTZ\nC 0.00000000 0.00000000 0.24795892\nC 0.00000000 1.23531029 -0.38408683\nC 0.00000000 -1.23531029 -0.38408683\nC 0.00000000 2.38992520 0.37451764\nC 0.00000000 -2.38992520 0.37451764\nN 0.00000000 3.62239341 -0.10342271\nN 0.00000000 -3.62239341 -0.10342271\nH 0.00000000 0.00000000 1.33181441\nH 0.00000000 1.29625530 -1.46127206\nH 0.00000000 -1.29625530 -1.46127206\nH 0.00000000 2.31129176 1.45253262\nH 0.00000000 -2.31129176 1.45253262\nH 0.00000000 4.41659809 0.51113834\nH 0.00000000 -4.41659809 0.51113834\nH 0.00000000 3.80023786 -1.09357830\nH 0.00000000 -3.80023786 -1.09357830", + "/QUESTDB_website/data/structures/QUEST5/cyclopentadienethione.xyz": "10\nCyclopentadienethione,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.28955986\nC 0.00000000 1.18215089 -0.59082034\nC 0.00000000 -1.18215089 -0.59082034\nC 0.00000000 0.74411969 -1.86472487\nC 0.00000000 -0.74411969 -1.86472487\nS 0.00000000 0.00000000 1.92262669\nH 0.00000000 2.19382547 -0.22612803 \nH 0.00000000 -2.19382547 -0.22612803 \nH 0.00000000 1.34987932 -2.75652754\nH 0.00000000 -1.34987932 -2.75652754", + "/QUESTDB_website/data/structures/QUEST5/nitroxyl.xyz": "3\nNitroxyl,^1A^\\prime,CC3,aug-cc-pVTZ\nO 0.11165478 0.00000000 1.14017824\nN -0.23694895 0.00000000 -0.01899356\nH 0.62529418 0.00000000 -0.62118467", + "/QUESTDB_website/data/structures/QUEST5/aza-naphthalene.xyz": "14\nAza-naphthalene,^1A_g,CC3/cc-pVTZ\nC 0.00000000 0.70770032 0.00000000\nC 0.00000000 -0.70770032 0.00000000\nC 2.25666080 0.70974464 0.00000000\nC -2.25666080 0.70974464 0.00000000\nC 2.25666080 -0.70974464 0.00000000\nC -2.25666080 -0.70974464 0.00000000\nN 1.15520116 1.42251481 0.00000000\nN -1.15520116 1.42251481 0.00000000\nN 1.15520116 -1.42251481 0.00000000\nN -1.15520116 -1.42251481 0.00000000\nH 3.19442032 1.24604053 0.00000000\nH -3.19442032 1.24604053 0.00000000\nH 3.19442032 -1.24604053 0.00000000\nH -3.19442032 -1.24604053 0.00000000", + "/QUESTDB_website/data/structures/QUEST5/diazirine.xyz": "5\nDiazirine,^1A_1,CC3,aug-cc-pVTZ\nC 0.0000000000 0.0000000000 -0.1412696719\nH 0.0000000000 0.9307745323 -0.6806090886\nH 0.0000000000 -0.9307745323 -0.6806090886\nN 0.6141530166 0.0000000000 1.2022006973\nN -0.6141530166 0.0000000000 1.2022006973", + "/QUESTDB_website/data/structures/QUEST5/streptocyanine-c3.xyz": "12\nStreptocyanine-C3,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.34618316 \nC 0.00000000 1.18691749 -0.36461007\nC 0.00000000 -1.18691749 -0.36461007\nN 0.00000000 2.39335839 0.16339289\nN 0.00000000 -2.39335839 0.16339289\nH 0.00000000 0.00000000 1.42697001\nH 0.00000000 1.15616841 -1.44693238\nH 0.00000000 -1.15616841 -1.44693238\nH 0.00000000 3.21450444 -0.41770640\nH 0.00000000 -3.21450444 -0.41770640\nH 0.00000000 2.53317112 1.16129363\nH 0.00000000 -2.53317112 1.16129363", + "/QUESTDB_website/data/structures/QUEST5/hexatriene.xyz": "14\nHexatriene,^1A_g,CC3,aug-cc-pVTZ\nC 0.60339339 0.29949761 0.00000000\nC -0.60339339 -0.29949761 0.00000000\nC 1.86027300 -0.41756279 0.00000000\nC -1.86027300 0.41756279 0.00000000\nC 3.06217998 0.17861930 0.00000000\nC -3.06217998 -0.17861930 0.00000000\nH 0.65325904 1.38424312 0.00000000\nH -0.65325904 -1.38424312 0.00000000\nH 1.80329639 -1.50000213 0.00000000\nH -1.80329639 1.50000213 0.00000000\nH 3.14885369 1.25746431 0.00000000\nH -3.14885369 -1.25746431 0.00000000\nH 3.97661154 -0.39587705 0.00000000\nH -3.97661154 0.39587705 0.00000000", + "/QUESTDB_website/data/structures/QUEST5/maleimide.xyz": "10\nMaleimide,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 1.15016879 0.13317038\nC 0.00000000 -1.15016879 0.13317038\nC 0.00000000 0.66791856 -1.28160874\nC 0.00000000 -0.66791856 -1.28160874\nN 0.00000000 0.00000000 0.91200910\nO 0.00000000 2.28979857 0.53524897\nO 0.00000000 -2.28979857 0.53524897\nH 0.00000000 0.00000000 1.91671213\nH 0.00000000 1.34909216 -2.11477390\nH 0.00000000 -1.34909216 -2.11477390", + "/QUESTDB_website/data/structures/QUEST5/octatetraene.xyz": "18\nOctatetraene,^1A_g,CC3,cc-pVTZ\nC 0.63315647 0.34288002 0.00000000\nC -0.63315647 -0.34288002 0.00000000\nC 1.82960447 -0.28027717 0.00000000\nC -1.82960447 0.28027717 0.00000000\nC 3.09941759 0.41077696 0.00000000\nC -3.09941759 -0.41077696 0.00000000\nC 4.28911826 -0.21008686 0.00000000\nC -4.28911826 0.21008686 0.00000000\nH 0.60756424 1.42510016 0.00000000\nH -0.60756424 -1.42510016 0.00000000\nH 1.85721281 -1.36229600 0.00000000\nH -1.85721281 1.36229600 0.00000000\nH 3.06377334 1.49139201 0.00000000\nH -3.06377334 -1.49139201 0.00000000\nH 4.35256837 -1.28854704 0.00000000\nH -4.35256837 1.28854704 0.00000000\nH 5.21370282 0.34408654 0.00000000\nH -5.21370282 -0.34408654 0.00000000", + "/QUESTDB_website/data/structures/QUEST4/co+.xyz": "2\n\\ce{CO+},^2\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.63672810\nO 0.00000000 0.00000000 0.47769790", + "/QUESTDB_website/data/structures/QUEST4/formylfluoride.xyz": "4\nFormylfluoride,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.00283691 0.00000000 0.39858135\nO 1.15027151 0.00000000 0.11794170\nH -0.44369578 0.00000000 1.38983618\nF -0.97395764 0.00000000 -0.52586324", + "/QUESTDB_website/data/structures/QUEST4/hoc.xyz": "3\n\\ce{HOC},^2A^\\prime,CC3,aug-cc-pVTZ\nH 0.00000000 0.96311826 0.79827222\nO 0.00000000 0.51048596 -0.06819948\nC 0.00000000 -0.76131950 0.02386051", + "/QUESTDB_website/data/structures/QUEST4/ccl2.xyz": "3\n\\ce{CCl2},^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.85155553\nCl 0.00000000 1.40422788 0.14606856\nCl 0.00000000 -1.40422788 0.14606856", + "/QUESTDB_website/data/structures/QUEST4/carbonylfluoride.xyz": "4\nCarbonylfluoride,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.16220675\nO 0.00000000 0.00000000 -1.33601124\nF 0.00000000 1.05970360 0.61386164\nF 0.00000000 -1.05970360 0.61386164", + "/QUESTDB_website/data/structures/QUEST4/difluorodiazirine.xyz": "5\nDifluorodiazirine,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.08087430\nF 0.00000000 1.09051409 -0.83454859\nF 0.00000000 -1.09051409 -0.83454859\nN 0.63703539 0.00000000 1.16718935\nN -0.63703539 0.00000000 1.16718935", + "/QUESTDB_website/data/structures/QUEST4/beh.xyz": "2\n\\ce{BeH},^2\\Sigma^+,CC3,aug-cc-pVTZ\nBe 0.00000000 0.00000000 0.13284452\nH 0.00000000 0.00000000 -1.18792348", + "/QUESTDB_website/data/structures/QUEST4/hcp.xyz": "3\n\\ce{HCP},^1\\Sigma^+,CC3,aug-cc-pVTZ\nH 0.00000000 0.00000000 -2.13306279\nC 0.00000000 0.00000000 -1.06730620\nP 0.00000000 0.00000000 0.48367655", + "/QUESTDB_website/data/structures/QUEST4/nh2.xyz": "3\n\\ce{NH2},^2B_1,CC3,aug-cc-pVTZ\nN 0.00000000 0.00000000 0.04231680\nH 0.00000000 0.42445251 -0.29398220\nH 0.00000000 -0.42445251 -0.29398220", + "/QUESTDB_website/data/structures/QUEST4/sicl2.xyz": "3\n\\ce{SiCl2},^1A_1,CC3,aug-cc-pVTZ\nSi 0.00000000 0.00000000 -0.94473119\nCl 0.00000000 1.61089231 0.37899364\nCl 0.00000000 -1.61089231 0.37899364", + "/QUESTDB_website/data/structures/QUEST4/ch.xyz": "2\n\\ce{CH},^2\\Pi,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.08596945\nH 0.00000000 0.00000000 1.02362355", + "/QUESTDB_website/data/structures/QUEST4/cn.xyz": "2\n\\ce{CN},^2\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.62947686\nN 0.00000000 0.00000000 0.53943315", + "/QUESTDB_website/data/structures/QUEST4/nco.xyz": "3\n\\ce{NCO},^2\\Pi,CC3,aug-cc-pVTZ\nN 0.00000000 0.00000000 -1.26655156\nC 0.00000000 0.00000000 -0.03830257\nO 0.00000000 0.00000000 1.13756443", + "/QUESTDB_website/data/structures/QUEST4/nitromethyl.xyz": "6\nNitromethyl,^2B_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.36748442\nN 0.00000000 0.00000000 0.04599858\nO 0.00000000 -1.09389200 0.60907358\nO 0.00000000 1.09389200 0.60907358\nH 0.00000000 0.96128400 -1.84479843\nH 0.00000000 -0.96128400 -1.84479843", + "/QUESTDB_website/data/structures/QUEST4/f2bo.xyz": "4\n\\ce{F2BO},^2B_2,CC3,aug-cc-pVTZ\nO 0.00000000 0.00000000 1.40369556\nB 0.00000000 0.00000000 0.04064956\nF 0.00000000 1.14531900 -0.60266944\nF 0.00000000 -1.14531900 -0.60266944", + "/QUESTDB_website/data/structures/QUEST4/allyl.xyz": "8\nAllyl,^2A_2,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.43948555\nC 0.00000000 1.22230000 -0.20491245\nC 0.00000000 -1.22230000 -0.20491245\nH 0.00000000 0.00000000 1.52163355\nH 0.00000000 2.14865500 0.34693155\nH 0.00000000 -2.14865500 0.34693155\nH 0.00000000 1.27563400 -1.28433045\nH 0.00000000 -1.27563400 -1.28433045", + "/QUESTDB_website/data/structures/QUEST4/f2bs.xyz": "4\n\\ce{F2BS},^2B_2,CC3,aug-cc-pVTZ\nS 0.00000000 0.00000000 1.40211314\nB 0.00000000 0.00000000 -0.39374086\nF 0.00000000 1.13333500 -1.06571186\nF 0.00000000 -1.13333500 -1.06571186", + "/QUESTDB_website/data/structures/QUEST4/hpo.xyz": "3\n\\ce{HPO},^1A^\\prime,CC3,aug-cc-pVTZ\nH 0.16758321 0.00000000 0.07446965\nP -0.42637671 0.00000000 1.40304419\nO 0.75879350 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0.92525791 1.99336457\nH 0.00000000 -0.92525791 1.99336457\nH 0.00000000 2.14791527 -0.05599757\nH 0.00000000 -2.14791527 -0.05599757\nH 0.87857701 1.31414761 -1.34985792\nH -0.87857701 1.31414761 -1.34985792\nH 0.87857701 -1.31414761 -1.34985792\nH -0.87857701 -1.31414761 -1.34985792", + "/QUESTDB_website/data/structures/QUEST3/pyrimidine.xyz": "10\nPyrimidine,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 1.27806007\nC 0.00000000 0.00000000 -1.37803506\nC 0.00000000 1.18150751 -0.65019687\nC 0.00000000 -1.18150751 -0.65019687\nN 0.00000000 1.19707397 0.68591814\nN 0.00000000 -1.19707397 0.68591814\nH 0.00000000 0.00000000 2.35896752\nH 0.00000000 0.00000000 -2.45602226\nH 0.00000000 2.14395798 -1.14488415\nH 0.00000000 -2.14395798 -1.14488415", + "/QUESTDB_website/data/structures/QUEST3/cyclopropenethione.xyz": "6\nCyclopropenethione,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.66798433 -1.51647332\nC 0.00000000 -0.66798433 -1.51647332\nC 0.00000000 0.00000000 -0.26053106\nS 0.00000000 0.00000000 1.36433357\nH 0.00000000 1.57574861 -2.09085356\nH 0.00000000 -1.57574861 -2.09085356", + "/QUESTDB_website/data/structures/QUEST3/pyrrole.xyz": "10\nPyrrole,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 1.12145687 0.33167012\nC 0.00000000 -1.12145687 0.33167012\nC 0.00000000 0.71210775 -0.98166028\nC 0.00000000 -0.71210775 -0.98166028\nN 0.00000000 0.00000000 1.11621673\nH 0.00000000 0.00000000 2.11807071\nH 0.00000000 2.10426476 0.76640842\nH 0.00000000 -2.10426476 0.76640842\nH 0.00000000 1.35853844 -1.84067536\nH 0.00000000 -1.35853844 -1.84067536", + "/QUESTDB_website/data/structures/QUEST3/cyanogen.xyz": "4\nCyanogen,^1\\Sigma_g^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.69005726\nC 0.00000000 0.00000000 -0.69005726\nN 0.00000000 0.00000000 1.85097785\nN 0.00000000 0.00000000 -1.85097785\n\n4\nCyanogen,^1\\Sigma_g^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.64974555\nC 0.00000000 0.00000000 -0.64974555\nN 0.00000000 0.00000000 1.88631863\nN 0.00000000 0.00000000 -1.88631863", + "/QUESTDB_website/data/structures/QUEST3/thiophene.xyz": "9\nThiophene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 1.23479556 -0.05216852\nC 0.00000000 -1.23479556 -0.05216852\nC 0.00000000 0.71106451 -1.31393498\nC 0.00000000 -0.71106451 -1.31393498\nS 0.00000000 0.00000000 1.14964115\nH 0.00000000 2.27031849 0.23589289\nH 0.00000000 -2.27031849 0.23589289\nH 0.00000000 1.31638150 -2.20544335\nH 0.00000000 -1.31638150 -2.20544335", + "/QUESTDB_website/data/structures/QUEST3/cyanoacetylene.xyz": "5\nCyanoacetylene,^1\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.90038216\nC 0.00000000 0.00000000 -0.69160236\nC 0.00000000 0.00000000 0.68200486\nN 0.00000000 0.00000000 1.84519972\nH 0.00000000 0.00000000 -2.96138090\n\n5\nCyanoacetylene,^1A^\\prime,aug-cc-pVTZ\nC 1.05523849 0.00000000 1.49112124\nC -0.03865253 0.00000000 0.70447126\nC -0.33671613 0.00000000 -0.60620783\nN -0.73955561 0.00000000 -1.72593604\nH 1.00940477 0.00000000 2.57857037", + "/QUESTDB_website/data/structures/QUEST3/pyridazine.xyz": "10\nPyridazine,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.68872866 -1.22532499\nC 0.00000000 -0.68872866 -1.22532499\nC 0.00000000 1.31909012 0.01859220\nC 0.00000000 -1.31909012 0.01859220\nN 0.00000000 0.66797114 1.18061915\nN 0.00000000 -0.66797114 1.18061915\nH 0.00000000 2.39613649 0.10212978\nH 0.00000000 -2.39613649 0.10212978\nH 0.00000000 1.26479437 -2.13770502\nH 0.00000000 -1.26479437 -2.13770502", + "/QUESTDB_website/data/structures/QUEST3/glyoxal.xyz": "6\nGlyoxal,^1A_g,CC3,aug-cc-pVTZ\nC 0.64221096 0.40132913 0.00000000\nC -0.64221096 -0.40132913 0.00000000 \nO 1.72290261 -0.13998423 0.00000000\nO -1.72290261 0.13998423 0.00000000 \nH 0.50872597 1.49166188 0.00000000\nH -0.50872597 -1.49166188 0.00000000", + "/QUESTDB_website/data/structures/QUEST3/propynal.xyz": "6\nPropynal,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.41302871 0.00000000 -0.73502918\nC -0.09458282 0.00000000 0.67642536\nC 0.12575216 0.00000000 1.86611591\nO 0.42410376 0.00000000 -1.61202369\nH -1.48546959 0.00000000 -0.96717057\nH 0.33881211 0.00000000 2.90440602", + "/QUESTDB_website/data/structures/QUEST3/cyclopentadiene.xyz": "11\nCyclopentadiene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.23358114\nC 0.00000000 1.17587987 -0.30094937\nC 0.00000000 -1.17587987 -0.30094937\nC 0.00000000 0.73298691 0.97248442\nC 0.00000000 -0.73298691 0.97248442\nH 0.87912477 0.00000000 -1.88606325\nH -0.87912477 0.00000000 -1.88606325\nH 0.00000000 2.20428981 -0.62504626\nH 0.00000000 -2.20428981 -0.62504626\nH 0.00000000 1.34683318 1.85927632\nH 0.00000000 -1.34683318 1.85927632", + "/QUESTDB_website/data/structures/QUEST3/butadiene.xyz": "10\nButadiene,^1A_g,CC3,aug-cc-pVTZ\nC 0.60673471 0.00000000 0.39936380\nC -0.60673471 0.00000000 -0.39936380\nC 1.84223863 0.00000000 -0.11897388\nC -1.84223863 0.00000000 0.11897388 \nH 0.48033933 0.00000000 1.47579018 \nH -0.48033933 0.00000000 -1.47579018 \nH 1.99778057 0.00000000 -1.19009558 \nH -1.99778057 0.00000000 1.19009558 \nH 2.71819794 0.00000000 0.51257105 \nH -2.71819794 0.00000000 -0.51257105", + "/QUESTDB_website/data/structures/QUEST3/cyclopropenone.xyz": "6\nCyclopropenone,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.67465769 -0.98919371\nC 0.00000000 -0.67465769 -0.98919371\nC 0.00000000 0.00000000 0.27419081\nO 0.00000000 0.00000000 1.47813364\nH 0.00000000 1.54938521 -1.61758804\nH 0.00000000 -1.54938521 -1.61758804", + "/QUESTDB_website/data/structures/QUEST3/cyanoformaldehyde.xyz": "5\nCyanoformaldehyde,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.48452250 0.00000000 -0.64836291\nC -0.00577977 0.00000000 0.73832485\nN 0.33957439 0.00000000 1.84587767\nO 0.26900027 0.00000000 -1.58931955\nH -1.57272638 0.00000000 -0.75442506", + "/QUESTDB_website/data/structures/QUEST3/pyrazine.xyz": "10\nPyrazine,^1A_g,CC3,aug-cc-pVTZ\nC 0.00000000 1.12814594 0.69592552 \nC 0.00000000 -1.12814594 0.69592552 \nC 0.00000000 1.12814594 -0.69592552 \nC 0.00000000 -1.12814594 -0.69592552 \nN 0.00000000 0.00000000 1.41089287 \nN 0.00000000 0.00000000 -1.41089287 \nH 0.00000000 2.05718388 1.24480592 \nH 0.00000000 -2.05718388 1.24480592 \nH 0.00000000 2.05718388 -1.24480592 \nH 0.00000000 -2.05718388 -1.24480592", + "/QUESTDB_website/data/structures/QUEST3/acrolein.xyz": "8\nAcrolein,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.59080028 -0.36168618 0.00000000 \nC 0.63844091 0.44299839 0.00000000 \nC 1.83535092 -0.15278741 0.00000000 \nO -1.71276891 0.10153431 0.00000000 \nH -0.42659017 -1.45390030 0.00000000\nH 0.52229692 1.51669338 0.00000000\nH 2.75664742 0.40981367 0.00000000\nH 1.91007339 -1.23298686 0.00000000", + "/QUESTDB_website/data/structures/QUEST3/triazine.xyz": "9\nTriazine,^1A_1^\\prime,CC3,aug-cc-pVTZ\nC 0.00000000 -1.11875858 -0.64591557\nC 0.00000000 0.00000000 1.29183114\nC 0.00000000 1.11875858 -0.64591557\nN 0.00000000 -1.18866290 0.68627484\nN 0.00000000 1.18866290 0.68627484\nN 0.00000000 0.00000000 -1.37254969\nH 0.00000000 2.05477770 -1.18632646\nH 0.00000000 -2.05477770 -1.18632646\nH 0.00000000 0.00000000 2.37265291", + "/QUESTDB_website/data/structures/QUEST3/imidazole.xyz": "9\nImidazole,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.22047002 1.09013818 0.00000000\nC -0.80762172 -0.85908302 0.00000000 \nC 0.55119348 -1.02135132 0.00000000\nN -1.00726640 0.50226832 0.00000000\nN 1.18649703 0.20152884 0.00000000 \nH 0.34661972 2.15771096 0.00000000 \nH -1.89181141 0.97423200 0.00000000 \nH -1.62120791 -1.55873998 0.00000000 \nH 1.10425494 -1.94208619 0.00000000", + "/QUESTDB_website/data/structures/QUEST3/benzene.xyz": "12\nBenzene,^1A_{1g},CC3,aug-cc-pVTZ\nC 0.00000000 1.39250319 0.00000000\nC -1.20594314 0.69625160 0.00000000\nC -1.20594314 -0.69625160 0.00000000\nC 0.00000000 -1.39250319 0.00000000\nC 1.20594314 -0.69625160 0.00000000\nC 1.20594314 0.69625160 0.00000000\nH -2.14171677 1.23652075 0.00000000\nH -2.14171677 -1.23652075 0.00000000\nH 0.00000000 -2.47304151 0.00000000\nH 2.14171677 -1.23652075 0.00000000\nH 2.14171677 1.23652075 0.00000000\nH 0.00000000 2.47304151 0.00000000", + "/QUESTDB_website/data/structures/QUEST3/acetone.xyz": "10\nAcetone,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.09952607\nC 0.00000000 1.28064878 -0.69726875\nC 0.00000000 -1.28064878 -0.69726875\nO 0.00000000 0.00000000 1.31378347\nH 0.00000000 2.13623936 -0.02743854\nH 0.00000000 -2.13623936 -0.02743854\nH 0.87875832 1.31458483 -1.34408516\nH -0.87875832 1.31458483 -1.34408516 \nH 0.87875832 -1.31458483 -1.34408516\nH -0.87875832 -1.31458483 -1.34408516", + "/QUESTDB_website/data/structures/QUEST3/tetrazine.xyz": "8\nTetrazine,^1A_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 1.26054332\nC 0.00000000 0.00000000 -1.26054332\nN 1.19421138 0.00000000 0.66133002\nN -1.19421138 0.00000000 0.66133002\nN 1.19421138 0.00000000 -0.66133002\nN -1.19421138 0.00000000 -0.66133002\nH 0.00000000 0.00000000 2.33817427\nH 0.00000000 0.00000000 -2.33817427", + "/QUESTDB_website/data/structures/QUEST3/methylenecyclopropene.xyz": "8\nMethylenecyclopropene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.28317798\nC 0.00000000 0.00000000 1.61261370\nC 0.00000000 0.66169883 -0.99787773\nC 0.00000000 -0.66169883 -0.99787773\nH 0.00000000 1.57106116 -1.56779476\nH 0.00000000 -1.57106116 -1.56779476\nH 0.00000000 0.92783298 2.16226244\nH 0.00000000 -0.92783298 2.16226244", + "/QUESTDB_website/data/structures/QUEST3/thiopropynal.xyz": "6\nThiopropynal,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.00202635 0.00000000 -0.66279397\nC -1.20563726 0.00000000 0.08018483\nC -2.25593316 0.00000000 0.68554269\nS 1.49185792 0.00000000 -0.00438674\nH -0.12201234 0.00000000 -1.74026373\nH -3.16296081 0.00000000 1.23407793", + "/QUESTDB_website/data/structures/QUEST3/diacetylene.xyz": "6\nDiacetylene,^1\\Sigma_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.68500773\nC 0.00000000 0.00000000 -0.68500773\nC 0.00000000 0.00000000 1.89682740\nC 0.00000000 0.00000000 -1.89682740\nH 0.00000000 0.00000000 2.95779899\nH 0.00000000 0.00000000 -2.95779899", + "/QUESTDB_website/data/structures/QUEST3/furan.xyz": "9\nFuran,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 1.09204092 -0.31777753\nC 0.00000000 -1.09204092 -0.31777753\nC 0.00000000 0.71623383 0.98604985\nC 0.00000000 -0.71623383 0.98604985\nO 0.00000000 0.00000000 -1.13214994\nH 0.00000000 2.04440888 -0.81369302\nH 0.00000000 -2.04440888 -0.81369302\nH 0.00000000 1.37146217 1.83713421\nH 0.00000000 -1.37146217 1.83713421", + "/QUESTDB_website/data/structures/QUEST3/thioacetone.xyz": "10\nThioacetone,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.36235955\nC 0.00000000 1.26230829 1.16781524\nC 0.00000000 -1.26230829 1.16781524\nS 0.00000000 0.00000000 -1.26960357\nH 0.00000000 2.14109996 0.52965672\nH 0.00000000 -2.14109996 0.52965672\nH 0.87787737 1.28379569 1.81884557\nH -0.87787737 1.28379569 1.81884557\nH 0.87787737 -1.28379569 1.81884557\nH -0.87787737 -1.28379569 1.81884557", + "/QUESTDB_website/data/structures/QUEST3/pyridine.xyz": "11\nPyridine,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.40999871\nC 0.00000000 1.19326807 -0.69888375\nC 0.00000000 -1.19326807 -0.69888375\nC 0.00000000 1.13984027 0.69147391\nC 0.00000000 -1.13984027 0.69147391\nN 0.00000000 0.00000000 1.39056622\nH 0.00000000 0.00000000 -2.49052765\nH 0.00000000 2.14723447 -1.20454196\nH 0.00000000 -2.14723447 -1.20454196 \nH 0.00000000 2.05352021 1.27183287\nH 0.00000000 -2.05352021 1.27183287", + "/QUESTDB_website/data/abs/benzene_TBE_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.08 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n", "/QUESTDB_website/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.25 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.0 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.72 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.4 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.16 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.25 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.78 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.30 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.77 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.71 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.09 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.42 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 11.08 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.23 29 _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.51 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.61 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.28 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.82 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_exp.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.78 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.40 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.4 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_TBE_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.11 92.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 88.0 _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.13 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.17 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.73 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.78 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.10 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.24 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.52 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.72 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ true\n", - "/QUESTDB_website/data/abs/furan_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.86 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.37 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.17 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.79 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.43 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_TBE(Full)_CBS.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_FCI_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", - "/QUESTDB_website/data/abs/water_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.15 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.21 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.25 0 _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.98 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.73 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.6 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.7 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_TBE_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.46 94.1 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.01 94.2 0.228 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 98.9 _ false\n", - "/QUESTDB_website/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.18 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.79 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.76 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.84 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.82 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/beh_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.49 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.46 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.05 93.1 _ false\n", - "/QUESTDB_website/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.59 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 94.3 0.056 false\n", - "/QUESTDB_website/data/abs/acetone_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_TBE(Full)_CBS.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 92.8 0.001 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 95.1 0.071 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 98.0 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 98.9 _ false\n", - "/QUESTDB_website/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.64 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.69 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_TBE(Full)_CBS.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.05 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.25 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.61 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.49 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.81 _ _ true\n", - "/QUESTDB_website/data/abs/butadiene_exp.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.22 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n", - "/QUESTDB_website/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.20 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.80 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.43 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_exp.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.65 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_TBE(Full)_CBS.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.66 93.5 0.086 false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.21 93.7 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.65 94.0 0.003 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.19 93.6 0.008 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.37 98.2 _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.17 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.88 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.94 _ _ true\n", - "/QUESTDB_website/data/abs/thioformaldehyde_TBE(Full)_CBS.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.20 89.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.99 92.3 0.012 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 90.8 0.178 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 98.9 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.76 97.6 _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 4.61 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.73 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.51 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", - "/QUESTDB_website/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.51 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.91 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.38 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CC3_aug-cc-pVDZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.65 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.31 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDTQ_6-31+G(d).dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 10.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 11.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.53 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.53 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.13 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.37 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n", - "/QUESTDB_website/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.89 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 7.00 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.21 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.67 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.34 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_FCI_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.65 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_CC2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.02 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.69 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.04 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.59 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ true\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.42 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.93 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 7.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.49 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_exp.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.8 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.4 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.7 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.5 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.8 _ _ true\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.2 _ _ true\n", - "/QUESTDB_website/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.4 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.6 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.56 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.12 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.56 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.78 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.46 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.52 78.9 0.001 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.31 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.36 97.9 _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_TBE_CBS_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime double 4.32 0 _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.23 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.67 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.07 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.97 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.66 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC3_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.50 72 _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.97 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.32 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.17 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.83 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.60 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.23 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.66 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ true\n", - "/QUESTDB_website/data/abs/acetone_CCSDT_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.04 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n", - "/QUESTDB_website/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.05 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.38 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.56 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.35 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.98 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3_6-31+G(d).dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 8.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.16 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CC3_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.68 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.27 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.39 _ _ false\n", - "/QUESTDB_website/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.51 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.04 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.25 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.63 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.35 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_CC3_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.04 2 _ false\n", - "/QUESTDB_website/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.23 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_TBE(Full)_CBS.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.48 94.1 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 94.2 0.228 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.54 98.9 _ false\n", - "/QUESTDB_website/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.64 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.60 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.11 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.63 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.60 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.39 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.49 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.45 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_TBE(Full)_CBS.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 91.1 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.51 90.5 0.000 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.44 90.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.55 90.6 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.63 91.2 0.029 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 97.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.27 98.7 _ false\n", - "/QUESTDB_website/data/abs/beryllium_FCI_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.04 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_TBE(Full)_CBS.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC3_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.11 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.78 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", - "/QUESTDB_website/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n", - "/QUESTDB_website/data/abs/hps_CC3_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.57 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.79 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.47 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.42 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.45 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.17 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.82 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.14 _ _ false\n", - "/QUESTDB_website/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.56 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.54 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_TBE(Full)_CBS.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.63 87.6 0.070 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.96 91.5 0.079 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 92.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.11 90.1 0.010 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.18 91.8 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 92.8 0.000 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.18 92.4 0.082 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.29 86.5 0.314 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.91 98.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 97.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.90 96.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.98 97.5 _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 7.04 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.50 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.66 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.30 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.27 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.79 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.39 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CCSDT_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.55 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 14.35 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.79 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.24 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.87 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.26 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star,\\pi^\\star) 7.26 _ _ true\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.74 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.82 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.66 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n", - "/QUESTDB_website/data/abs/h2po_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.80 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.21 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.62 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_TBE(Full)_CBS.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.41 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.32 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.45 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.58 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CC3_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.25 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.12 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.55 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.41 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 1.87 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.40 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_exp.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.41 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.78 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.51 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.11 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.14 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.20 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.55 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.23 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.82 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.97 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.99 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.18 _ _ false\n", - "/QUESTDB_website/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.82 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.65 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.57 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.86 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 91.5 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 63.7 _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.36 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 98.0 _ true\n", - "/QUESTDB_website/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_TBE(Full)_CBS.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.21 90.7 0.003 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.64 98.1 _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.26 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.51 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.19 1 _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.60 1 _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.34 6 _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.06 61 _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.67 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.47 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.25 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.96 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.59 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.22 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.77 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.71 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.91 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n", - "/QUESTDB_website/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.64 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.80 _ _ false\n", - "/QUESTDB_website/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.74 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.84 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.20 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.64 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadiene_CC3_6-31+G(d).dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.51 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 _ _ true\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.67 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.81 _ _ false\n", - "/QUESTDB_website/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.87 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.98 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.20 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.66 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.36 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.04 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.52 _ _ false\n", - "/QUESTDB_website/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.39 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 87.2 0.755 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 98.0 _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.35 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.99 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.76 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.37 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n", - "/QUESTDB_website/data/abs/f2bo_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.73 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.80 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.61 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.97 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.93 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.04 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.04 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.80 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ true\n", - "/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.35 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.58 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.37 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.80 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.60 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.95 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 93.2 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.33 0.3 0.000 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.27 92.4 0.038 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.88 99.2 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.5 _ false\n", - "/QUESTDB_website/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.22 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.00 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC3_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n", "/QUESTDB_website/data/abs/methanimine_FCI_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_exp.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.99 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.78 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.27 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.49 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.01 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.26 _ _ false\n", - "/QUESTDB_website/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CC3_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 0 _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", - "/QUESTDB_website/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.11 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.44 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.89 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.55 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CCSDT_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.86 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.67 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.13 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.57 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.86 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.39 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.36 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSDTQ_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.82 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.12 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.76 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.94 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CC3_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.86 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.57 15 _ false\n", - "/QUESTDB_website/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.52 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.28 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.18 _ _ false\n", - "/QUESTDB_website/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.89 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.17 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.88 _ _ false\n", - "/QUESTDB_website/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.93 _ _ false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.74 _ _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.37 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVQZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.96 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.69 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.85 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.39 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.29 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.30 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.13 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.77 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.94 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.21 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.61 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ 0.024 false\n", - "/QUESTDB_website/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.72 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.69 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.34 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 93.2 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.26 0.3 0.000 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.26 92.4 0.038 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.88 99.2 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 98.5 _ false\n", - "/QUESTDB_website/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n", - "/QUESTDB_website/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.75 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CC3_aug-cc-pVDZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", - "/QUESTDB_website/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.22 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.13 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ true\n", - "/QUESTDB_website/data/abs/triazine_CCSDT_6-31+G(d).dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.86 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", - "/QUESTDB_website/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.53 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.54 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVQZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.30 _ _ false\n", - "/QUESTDB_website/data/abs/hps_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.56 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.56 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.17 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.93 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.76 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", - "/QUESTDB_website/data/abs/thiopropynal_CCSDT_6-31+G(d).dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.79 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3p) 7.43 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.82 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.97 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.43 89.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.43 84.8 0.000 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 83.0 0.007 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.34 91.8 0.048 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 89.0 0.228 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 91.3 0.084 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 94.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.02 96.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.03 98.2 _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CCSDT_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.63 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.89 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.92 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ true\n", + "/QUESTDB_website/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_FCI_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CC3_aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_TBE_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 92.5 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.27 90.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.44 93.5 0.000 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.03 93.8 0.132 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 98.8 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 98.3 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.81 98.4 _ false\n", + "/QUESTDB_website/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 3.04 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 5.01 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_TBE_CBS_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime double 4.74 2 _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.94 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.13 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.45 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.97 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.55 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CC3_6-31+G(d).dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CC3_6-31+G(d).dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.50 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.11 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.45 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.36 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.04 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.33 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.14 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.34 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 3.00 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.80 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.75 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.97 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.33 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 _ _ true\n", + "/QUESTDB_website/data/abs/ethylene_CC3_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.82 4 _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n", + "/QUESTDB_website/data/abs/bef_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.14 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_exp.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.60 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.80 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.79 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.56 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ true\n", + "/QUESTDB_website/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.26 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 88.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.38 86.3 0.028 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.92 86.7 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 86.7 0.005 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.70 90.3 0.005 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 91.5 0.036 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 96.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 98.3 _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 96.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 97.4 _ false\n", "/QUESTDB_website/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_TBE_CBS_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 6.50 75 _ false\n", - "/QUESTDB_website/data/abs/methanimine_CC3_6-31+G(d).dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.96 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CC3_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.01 _ _ false\n", - "/QUESTDB_website/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.49 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.58 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.85 _ _ false\n", - "/QUESTDB_website/data/abs/water_CCSDTQ_6-31+G(d).dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 8.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.17 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_FCI_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.18 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.11 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.14 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.33 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.35 _ _ false\n", - "/QUESTDB_website/data/abs/h2bo_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.15 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.49 _ _ false\n", - "/QUESTDB_website/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.63 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.08 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.29 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.80 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.01 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.78 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.48 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.63 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n", + "/QUESTDB_website/data/abs/hco_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.10 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.44 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.70 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.07 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.05 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.08 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.73 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 88.3 0.014 false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.78 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 85.7 _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 90.4 _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.35 90.9 0.016 false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.79 82.6 _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 90.0 0.451 false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 96.7 _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 96.6 _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 96.2 _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 98.2 _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 96.9 _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 97.6 _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.29 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.46 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_TBE_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.11 92.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 88.0 0.033 false\n", + "/QUESTDB_website/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", + "/QUESTDB_website/data/abs/acrolein_exp.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.08 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC3_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.62 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.92 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.74 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.36 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.14 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.67 75.1 _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.42 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.86 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.00 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.54 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.10 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.98 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.68 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.42 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.85 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.34 92.6 _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 97.2 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 95.9 0.000 false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 92.2 _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.22 82.9 0.458 false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 92.8 0.296 false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.49 87.4 0.000 false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.04 98.4 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.68 98.8 _ false\n", + "/QUESTDB_website/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CCSDT_6-31+G(d).dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.74 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.23 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", "/QUESTDB_website/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.76 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopropenethione_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.27 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", - "/QUESTDB_website/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.44 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.95 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.57 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.79 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.47 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.02 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.32 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CCSDT_6-31+G(d).dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.17 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.20 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.26 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.60 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_FCI_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 8.04 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.29 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.55 88.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.55 91.3 0.052 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 90.6 0.242 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.51 92.4 0.028 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.61 91.6 0.023 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.34 97.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 98.7 _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CCSDT_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.64 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.58 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 91.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 97.8 _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.5 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.66 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.92 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.40 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.74 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.54 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/QUESTDB_website/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.13 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_TBE(Full)_CBS.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.95 88.4 0.004 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 86.5 0.028 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.41 87.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 92.1 0.010 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.80 89.7 0.011 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.84 93.2 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.42 90.0 0.319 true\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.40 93.6 0.045 false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.40 90.5 0.291 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 98.5 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 97.3 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.38 95.8 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 97.7 _ false\n", + "/QUESTDB_website/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.61 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.13 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.64 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ true\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 98.4 _ false\n", + "/QUESTDB_website/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.26 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDT_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.24 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_TBE(Full)_CBS.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 96.5 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 93.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 99.2 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 99.0 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 98.8 _ false\n", + "/QUESTDB_website/data/abs/methanimine_CCSDT_6-31+G(d).dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.97 94.5 0.003 false\n", + "/QUESTDB_website/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.44 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.57 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.07 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.03 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.89 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.18 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.64 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.52 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.00 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.03 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 5.96 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.73 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.98 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.79 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.48 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.94 _ _ true\n", + "/QUESTDB_website/data/abs/hps_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.73 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.85 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.42 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.57 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.91 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.27 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 11.22 4 _ false\n", + "/QUESTDB_website/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ true\n", + "/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.91 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.17 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.27 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.24 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 3.03 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 3.24 0 _ false\n", + "/QUESTDB_website/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.75 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 14.35 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.39 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.91 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.54 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.54 _ _ true\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 6.34 _ _ true\n", + "/QUESTDB_website/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.79 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 88.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.56 91.3 0.052 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 90.6 0.242 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.51 92.4 0.028 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.61 91.6 0.023 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.33 97.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 98.7 _ false\n", + "/QUESTDB_website/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.66 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.32 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.52 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 94.7 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.76 99.1 _ false\n", + "/QUESTDB_website/data/abs/thioacetone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.41 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.35 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.69 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.59 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ true\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_exp.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.64 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.49 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ true\n", + "/QUESTDB_website/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.62 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.31 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n", + "/QUESTDB_website/data/abs/hco_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.09 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.45 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.37 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.30 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.83 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.53 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.31 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.48 _ _ false\n", + "/QUESTDB_website/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.16 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.75 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_TBE(Full)_CBS.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.78 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.64 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.41 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.98 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.25 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.54 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.76 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.29 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_FCI_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.60 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.26 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.48 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.12 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.37 _ _ false\n", + "/QUESTDB_website/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.39 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.98 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/QUESTDB_website/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.05 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.46 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.55 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.36 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.14 90.1 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 93.8 0.016 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 91.4 0.234 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.79 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.35 98.0 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.82 98.5 _ false\n", + "/QUESTDB_website/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 7.93 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3_6-31+G(d).dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 10.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 11.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.96 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.91 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.76 2.5 0.000 false\n", + "/QUESTDB_website/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.34 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 9.17 28 _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.77 72 _ false\n", "/QUESTDB_website/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.50 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.27 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.93 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_TBE_CBS_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g double 5.23 1 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ double 5.86 1 _ false\n", - "/QUESTDB_website/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.76 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.92 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.74 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.82 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.17 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CC3_6-31+G(d).dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.69 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ true\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n", + "/QUESTDB_website/data/abs/water_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.15 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_exp.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.52 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ true\n", + "/QUESTDB_website/data/abs/methanimine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 91.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.96 93.9 0.035 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.23 92.4 0.154 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.16 94.4 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 91.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.76 98.1 _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 94.4 _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.30 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.94 _ _ false\n", + "/QUESTDB_website/data/abs/oh_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.66 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.50 _ _ false\n", + "/QUESTDB_website/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.20 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.21 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.04 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.80 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ true\n", + "/QUESTDB_website/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 89.0 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 86.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 85.8 0.016 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.74 86.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.17 88.5 0.001 false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 87.0 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 90.6 0.010 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 96.1 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 98.5 _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 97.3 _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.76 1 _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_TBE_CBS_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime double 4.32 0 _ false\n", + "/QUESTDB_website/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.53 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.87 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.61 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.48 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.20 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.16 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.53 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.99 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.05 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.18 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.11 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.75 _ _ false\n", + "/QUESTDB_website/data/abs/no_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.12 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.28 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.88 _ _ false\n", + "/QUESTDB_website/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.11 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.44 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.82 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_TBE_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.83 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.31 97.3 _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.99 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.07 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n", + "/QUESTDB_website/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 2.24 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.68 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.78 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.13 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.41 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.71 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.98 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.83 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.62 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.94 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.66 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.22 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.90 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.56 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.85 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.40 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.35 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.70 87.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.63 85.3 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 3.16 1.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 89.2 0.378 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 5.43 51.7 0.003 true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.88 97.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.51 98.1 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 3.13 4.2 _ true\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.18 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_FCI_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.40 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.15 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.62 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n", + "/QUESTDB_website/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 4.37 _ _ true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};double) 4.59 _ _ true\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 4.30 _ _ true\n", + "/QUESTDB_website/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.68 _ _ true\n", + "/QUESTDB_website/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ true\n", + "/QUESTDB_website/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.03 _ _ false\n", + "/QUESTDB_website/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.56 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.54 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.42 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.78 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.86 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.16 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.93 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.43 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.67 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.94 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.73 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.42 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 89.8 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.69 87.9 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.61 0.7 _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 83.1 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 85.4 0.055 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 81.7 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 87.7 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.15 0.7 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 80.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.91 85.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 97.1 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 96.3 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.20 97.0 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 98.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 97.5 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 96.4 _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.11 96.6 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.51 5.7 _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 96.6 _ false\n", + "/QUESTDB_website/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.78 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.37 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.89 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.30 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.52 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.81 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.56 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.65 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.20 1 _ false\n", + "/QUESTDB_website/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.04 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.98 _ _ false\n", + "/QUESTDB_website/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.89 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 7.00 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.21 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.67 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.84 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3_6-31+G(d).dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.29 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.49 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.20 _ _ false\n", + "/QUESTDB_website/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.81 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.36 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.50 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.45 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.25 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.82 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.24 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.09 _ _ false\n", + "/QUESTDB_website/data/abs/water_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.45 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 90.1 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.45 93.8 0.016 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 91.4 0.234 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.83 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.03 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.31 98.0 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 98.5 _ false\n", + "/QUESTDB_website/data/abs/cf2_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.24 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.07 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.21 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.51 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.00 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CC3_6-31+G(d).dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.64 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.12 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.76 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.94 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_TBE(Full)_CBS.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 88.3 0.014 false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.78 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 85.7 _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.23 90.4 _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.36 90.9 0.016 false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.76 82.6 _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.93 90.0 0.451 false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.34 96.7 _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 96.6 _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 96.2 _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 98.2 _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 96.9 _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 97.6 _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.83 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.84 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 87.5 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 97.2 _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 85.3 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.96 84.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.57 0.0 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 88.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 88.4 0.471 true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 79.8 0.001 true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.95 76.2 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 74.8 _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.38 83.5 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 86.6 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.58 96.0 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.72 95.6 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 97.7 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 97.9 _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.94 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.78 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 86.4 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 96.9 _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.02 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CCSDT_6-31+G(d).dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_TBE(Full)_CBS.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.21 90.7 0.003 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.64 98.1 _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.16 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.02 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.40 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.76 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.62 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.58 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.55 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.07 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.14 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.00 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.73 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 91.0 0.000 false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 88.3 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.61 0.5 0.000 false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.57 83.9 _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.71 91.7 0.095 false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 97.6 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 97.4 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 98.5 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 98.8 _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CCSDT_6-31+G(d).dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.23 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.36 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.20 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.18 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.06 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.84 94.3 0.056 false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.79 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.90 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n", + "/QUESTDB_website/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.14 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.75 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.78 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.71 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.02 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.11 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.52 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.77 _ _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 1.87 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.40 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 96.5 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 93.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 99.2 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 99.0 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.07 98.8 _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.34 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_exp.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.26 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 91.0 0.000 false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 88.3 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.76 0.5 0.000 false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 83.9 _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.67 91.7 0.095 false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 97.6 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 97.4 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 98.5 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 98.8 _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.44 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CCSDT_6-31+G(d).dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.90 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.34 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.38 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.96 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ true\n", + "/QUESTDB_website/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.63 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.87 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.26 _ _ false\n", + "/QUESTDB_website/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.43 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.32 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.91 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.47 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.64 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.45 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_TBE_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 91.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.01 93.9 0.035 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 92.4 0.154 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 94.4 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 91.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.79 98.1 _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 94.4 _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.30 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.93 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.68 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.55 _ _ true\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.83 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.21 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.65 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.29 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.51 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.94 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.84 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.11 75 _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.09 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.96 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.53 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.46 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.84 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.12 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", + "/QUESTDB_website/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.85 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.97 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.19 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.65 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.12 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.42 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CC3_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 7.26 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/QUESTDB_website/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.73 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.31 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.25 _ _ true\n", + "/QUESTDB_website/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.87 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.16 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_TBE(Full)_CBS.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.53 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.69 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.31 97.3 _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.02 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n", + "/QUESTDB_website/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.48 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.93 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/QUESTDB_website/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 2.25 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.60 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_TBE(Full)_CBS.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.36 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_SOS-ADC(2)_[QM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.87 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.57 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.50 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.96 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.70 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.76 2.5 0.000 false\n", + "/QUESTDB_website/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.50 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", + "/QUESTDB_website/data/abs/hps_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 90.3 0.001 false\n", + "/QUESTDB_website/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.60 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.27 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.51 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.47 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.61 0.7 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.15 0.7 _ true\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.51 5.7 _ true\n", + "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 93.3 0.664 false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 94.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 75.1 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.64 94.1 0.001 false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 94.1 0.049 false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.68 93.8 0.055 false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 98.4 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 98.7 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.28 97.9 _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 87.5 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 97.2 _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVQZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.30 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.00 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.13 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/QUESTDB_website/data/abs/water_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.59 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.85 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.28 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.45 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.19 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.60 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.34 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.44 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.64 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.69 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.31 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CC3_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.81 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.15 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.89 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CC3_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.35 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.45 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.26 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.92 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.58 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.74 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.89 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.39 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_TBE(Full)_CBS.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.41 89.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 84.8 0.000 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 83.0 0.007 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.40 91.8 0.048 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 89.0 0.228 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.94 91.3 0.084 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.28 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.36 94.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 96.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.01 98.2 _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 85.4 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.44 93.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.95 93.3 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 92.8 _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 97.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 98.6 _ false\n", + "/QUESTDB_website/data/abs/hcf_TBE(Full)_CBS.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.76 0.5 0.000 false\n", + "/QUESTDB_website/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CC3_aug-cc-pVDZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.65 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3p) 7.31 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.38 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.68 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 7.84 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.25 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.69 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.32 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.89 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.19 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC3_6-31+G(d).dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.75 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.24 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.08 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n", + "/QUESTDB_website/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.73 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 88.3 0.014 false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.78 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 85.7 _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 90.4 _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.35 90.9 0.016 false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.79 82.6 _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 90.0 0.451 false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 96.7 _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 96.6 _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 96.2 _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 98.2 _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 96.9 _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 97.6 _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.26 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_exp.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.8 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.4 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.7 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.5 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.8 _ _ true\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.2 _ _ true\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.19 94.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.24 94.3 0.063 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.82 98.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.88 98.4 _ false\n", + "/QUESTDB_website/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.65 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.74 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.21 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.24 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.44 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.28 97.0 _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.97 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.39 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.34 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.27 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/QUESTDB_website/data/abs/hoc_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.92 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.61 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.15 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.51 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.35 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.92 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.20 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.28 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.43 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 89.0 0.000 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 92.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 97.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 98.3 _ false\n", + "/QUESTDB_website/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CC3_aug-cc-pVDZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.77 67 _ false\n", + "/QUESTDB_website/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.74 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.31 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.73 2 _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_TBE(Full)_CBS.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.86 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.05 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.7 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CC3_6-31+G(d).dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.65 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.39 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.98 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.71 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ true\n", + "/QUESTDB_website/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.97 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.34 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.34 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.61 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.01 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.71 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.36 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.96 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.10 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ true\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 6.02 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.38 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.16 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.87 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_CC3_aug-cc-pVQZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.22 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.53 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.21 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CC3_6-31+G(d).dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 3.11 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 3.28 0 _ false\n", + "/QUESTDB_website/data/abs/formamide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.89 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.02 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_TBE(Full)_CBS.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.13 90.1 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.59 93.8 0.016 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 91.4 0.210 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.80 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 98.0 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.72 98.5 _ false\n", + "/QUESTDB_website/data/abs/water_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CC3_6-31+G(d).dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 7.04 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.48 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 94.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 98.5 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 98.2 _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.20 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.02 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.22 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_exp.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.22 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.81 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.83 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.43 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.35 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.08 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.63 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.23 93.5 0.007 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.02 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.59 97.9 _ false\n", + "/QUESTDB_website/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.90 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.29 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.53 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.48 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.68 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVDZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 93.0 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.76 2.5 0.000 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.31 90.8 0.006 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 98.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 98.9 _ false\n", + "/QUESTDB_website/data/abs/cclf_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.02 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.73 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/QUESTDB_website/data/abs/h2po_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.80 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.21 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 11.49 5 _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.22 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.31 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.90 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 94.1 _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 93.4 _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 98.5 _ false\n", + "/QUESTDB_website/data/abs/hps_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_TBE(Full)_CBS.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.48 93.1 0.168 false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 93.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 91.8 _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.80 91.5 0.003 false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.42 92.9 0.200 false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.55 92.4 0.106 false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.49 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.28 98.4 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 97.5 _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.37 98.0 _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.11 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.44 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.44 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.66 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.64 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.60 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.11 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.63 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.60 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/QUESTDB_website/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.67 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_exp.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.8 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.5 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.4 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.79 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.56 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.12 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.29 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.16 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.41 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.19 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.51 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.58 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.67 75 _ false\n", + "/QUESTDB_website/data/abs/ammonia_FCI_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.41 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.19 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.32 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.52 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.56 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.36 _ _ false\n", + "/QUESTDB_website/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSDT_6-31+G(d).dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 10.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 11.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_FCI_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.88 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.68 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.07 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CC3_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.08 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.06 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.84 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.14 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.20 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.26 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.52 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.56 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.17 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.41 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.88 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.52 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.15 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.12 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.00 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.79 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.17 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.34 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.80 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.88 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.96 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.92 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.40 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 11.10 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.38 73.0 _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.02 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.55 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.76 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 91.5 1.557 false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 63.7 _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.36 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 98.0 _ true\n", + "/QUESTDB_website/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.15 _ _ false\n", + "/QUESTDB_website/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 3.17 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 4.39 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 5.36 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_TBE(Full)_CBS.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.46 89.8 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.70 87.9 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 4.59 0.7 _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.92 83.1 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 85.4 0.055 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 81.7 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.53 87.7 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.13 0.7 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.12 80.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.91 85.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.86 97.1 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 96.3 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.21 97.0 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.49 98.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 97.5 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 96.4 _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.11 96.6 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.50 5.7 _ true\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 96.6 _ false\n", + "/QUESTDB_website/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.16 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.82 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.16 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.00 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.75 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.13 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.13 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.83 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 85.8 1.182 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.48 97.7 _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 89.8 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 87.9 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.21 0.7 _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 83.1 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 85.4 0.055 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.46 81.7 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 87.7 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 7.62 0.7 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.13 80.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.92 85.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 97.1 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.44 96.3 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.20 97.0 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 98.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 97.5 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.05 96.4 _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.11 96.6 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 7.35 5.7 _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 96.6 _ false\n", + "/QUESTDB_website/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.23 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.78 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.42 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.06 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 92.2 1.115 false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 65.3 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.79 93.6 0.009 false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 93.5 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 97.9 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 98.3 _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.70 1 _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.99 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.17 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 91.3 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 97.9 _ false\n", + "/QUESTDB_website/data/abs/thiophene_CC3_aug-cc-pVDZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.01 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.77 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.69 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 5.85 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.39 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.47 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 7.26 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.74 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.30 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.03 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.03 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.50 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_TBE_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 87.6 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 85.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 88.2 0.025 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 89.1 0.373 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.20 89.1 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 96.3 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 98.4 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 96.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 96.1 _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.20 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.86 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.77 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.62 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.02 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.65 _ _ true\n", + "/QUESTDB_website/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.02 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.75 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 3.00 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.31 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.76 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.37 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.48 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.08 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.35 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ true\n", + "/QUESTDB_website/data/abs/nitrosomethane_exp.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.75 65.3 _ true\n", + "/QUESTDB_website/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.90 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.50 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CC3_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 90.7 0.003 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 98.1 _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.39 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 96.5 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 93.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 99.2 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 99.0 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.07 98.8 _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.11 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.45 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.73 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.78 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.49 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 88.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 86.3 0.028 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 86.7 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 86.7 0.005 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.72 90.3 0.005 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 91.5 0.036 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.10 96.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 98.3 _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 96.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 97.4 _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_TBE(Full)_CBS.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.27 92.9 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.03 92.4 0.015 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.02 93.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.23 92.5 0.164 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.29 86.3 0.001 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.74 92.6 0.003 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 98.3 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.24 97.6 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 97.8 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.94 97.4 _ false\n", + "/QUESTDB_website/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 7.91 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.06 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.02 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.40 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.38 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.55 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.00 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.66 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.40 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.18 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.72 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ true\n", + "/QUESTDB_website/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.11 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.34 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.14 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_TBE(Full)_CBS.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/QUESTDB_website/data/abs/no_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.13 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.30 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.94 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_FCI_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.20 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.18 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.84 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.08 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n", + "/QUESTDB_website/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.16 _ _ false\n", + "/QUESTDB_website/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.46 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.71 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.93 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.56 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.75 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.74 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.36 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.22 _ _ true\n", + "/QUESTDB_website/data/abs/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.59 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.95 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.97 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ true\n", + "/QUESTDB_website/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n", + "/QUESTDB_website/data/abs/hps_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.73 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.81 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.48 91.1 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.43 90.5 0.000 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.45 90.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.48 90.6 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.59 91.2 0.029 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 97.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 98.7 _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSDT_6-31+G(d).dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.51 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.82 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n", + "/QUESTDB_website/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.51 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.47 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.36 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.34 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ true\n", + "/QUESTDB_website/data/abs/pyrrole_exp.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.1 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 85.8 0.000 false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 90.3 0.067 false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 92.7 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 84.7 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 83.8 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 92.8 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 92.5 _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 90.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.32 91.9 0.017 false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 90.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 87.5 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 71.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 97.7 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 96.6 _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 97.8 _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 96.8 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 97.3 _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 95.6 _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 95.2 _ true\n", + "/QUESTDB_website/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.02 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.55 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/QUESTDB_website/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.94 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 5.02 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.18 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.89 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/QUESTDB_website/data/abs/water_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.84 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 10.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.70 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_exp.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 4.81 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 2.7 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 3.21 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.83 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.80 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.84 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.92 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.90 _ _ false\n", + "/QUESTDB_website/data/abs/vinyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.26 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.69 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.20 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.88 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.32 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.26 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.70 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.22 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.58 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n", + "/QUESTDB_website/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CCSDT_6-31+G(d).dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_TBE(Full)_CBS.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.38 94.1 _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.64 93.4 _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.93 98.5 _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.88 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.07 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.05 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.93 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.88 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.77 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.69 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.94 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.38 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.13 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n", + "/QUESTDB_website/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.84 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 10.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.70 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.96 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_CC3_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.65 87.6 0.070 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 91.5 0.079 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.14 92.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 90.1 0.010 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.25 91.8 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.50 92.8 0.000 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 92.4 0.082 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.35 86.5 0.314 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 98.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 97.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.95 96.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.09 97.5 _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 89.8 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 87.9 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.21 0.7 _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 83.1 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 85.4 0.055 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.46 81.7 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 87.7 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 7.62 0.7 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.13 80.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.92 85.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 97.1 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.44 96.3 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.20 97.0 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 98.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 97.5 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.05 96.4 _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.11 96.6 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 7.35 5.7 _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 96.6 _ false\n", + "/QUESTDB_website/data/abs/benzene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.43 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.54 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.36 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.02 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.30 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.70 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.54 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.12 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.07 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.82 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.65 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.34 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.30 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.28 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_TBE(Full)_CBS.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.05 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_TBE_CBS_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime double 7.87 75 _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.29 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.22 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.47 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.66 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.50 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.59 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.22 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.96 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.34 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.23 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.71 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.22 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.24 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.52 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.95 88.4 0.004 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 86.5 0.028 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 87.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 92.1 0.010 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.76 89.7 0.011 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.82 93.2 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 93.6 0.045 false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 90.5 0.291 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 90.0 0.319 true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 98.5 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 97.3 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 95.8 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 97.7 _ false\n", + "/QUESTDB_website/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.86 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.97 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.19 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.65 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.05 93.1 0.024 false\n", + "/QUESTDB_website/data/abs/ammonia_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.99 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.58 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.89 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_TBE_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 89.0 0.000 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 92.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 97.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 98.3 _ false\n", + "/QUESTDB_website/data/abs/hccl_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_FCI_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.08 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.68 1 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.24 1 _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 93.2 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.26 0.3 0.000 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.26 92.4 0.038 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.88 99.2 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 98.5 _ false\n", + "/QUESTDB_website/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 85.4 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.44 93.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.95 93.3 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 92.8 _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 97.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 98.6 _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.23 89.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.91 92.3 0.012 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 90.8 0.178 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 98.9 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.72 97.6 _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_TBE(Full)_CBS.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 92.8 0.001 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 95.1 0.071 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 98.0 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 98.9 _ false\n", + "/QUESTDB_website/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.78 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.29 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.30 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.13 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.74 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.60 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_TBE(Full)_CBS.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.66 93.5 0.086 false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.21 93.7 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.65 94.0 0.003 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.19 93.6 0.008 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.37 98.2 _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.94 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.19 94.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.24 94.3 0.063 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.82 98.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.88 98.4 _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_exp.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.33 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.18 94.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.24 94.3 0.063 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.81 98.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.88 98.4 _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.71 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.44 72 _ false\n", + "/QUESTDB_website/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.28 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.44 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.45 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.54 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n", + "/QUESTDB_website/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.36 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.26 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.60 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.30 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.74 _ _ true\n", + "/QUESTDB_website/data/abs/acrolein_FCI_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.00 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n", + "/QUESTDB_website/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.66 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ true\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.97 _ _ false\n", + "/QUESTDB_website/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.18 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSDTQP_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CC2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.84 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.97 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.42 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.73 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.47 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.42 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.78 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.19 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.74 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.36 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.14 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.37 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ true\n", + "/QUESTDB_website/data/abs/no_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.23 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.40 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 93.1 0.024 false\n", + "/QUESTDB_website/data/abs/butadiene_CC2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_TBE_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 87.6 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 91.2 0.344 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.72 79.4 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.08 89.4 0.109 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.51 97.0 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 98.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 98.4 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.54 92.7 _ true\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.71 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC3_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.57 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.07 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.93 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.52 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.30 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.27 _ _ true\n", + "/QUESTDB_website/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.51 _ _ false\n", + "/QUESTDB_website/data/abs/furan_TBE_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.09 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.64 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.24 93.5 0.007 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.02 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.59 97.9 _ false\n", + "/QUESTDB_website/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.81 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.25 0 _ false\n", + "/QUESTDB_website/data/abs/diazirine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.81 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.73 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.32 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.81 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_TBE(Full)_CBS.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.81 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.41 89.6 0.111 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.64 89.3 0.251 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.2 _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.72 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.60 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 7.87 75.0 _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.82 _ _ true\n", + "/QUESTDB_website/data/abs/silylidene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.87 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.85 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.33 0.3 0.000 false\n", + "/QUESTDB_website/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.40 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.16 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ true\n", + "/QUESTDB_website/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.83 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.91 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.47 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 85.8 0.000 false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 90.3 0.067 false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 92.7 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 84.7 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 83.8 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 92.8 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 92.5 _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 90.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 91.9 0.017 false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 90.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 87.5 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 71.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 97.7 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 96.6 _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 97.8 _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 96.8 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 97.3 _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 95.6 _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 95.2 _ true\n", + "/QUESTDB_website/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.67 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.03 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.30 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 \\Delta_g (\\mathrm{R};double) 5.22 1.0 _ false\n 1 1 A_1 1 1 \\Sigma_g^+ (\\mathrm{R};double) 5.91 1.0 _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_TBE(Full)_CBS.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.55 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.80 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.47 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.55 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.52 78.9 0.001 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.31 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.38 97.9 _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.98 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.86 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.57 _ _ true\n", + "/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.28 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.60 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.81 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.69 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.85 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.35 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.79 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.22 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.62 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.18 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.96 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.84 94.3 0.056 false\n", + "/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ true\n", + "/QUESTDB_website/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.81 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.91 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CC3_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.86 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.22 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.00 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.23 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ true\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.29 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 7.81 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.77 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.75 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.60 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.23 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.44 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 92.8 0.001 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.79 95.1 0.071 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 98.0 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 98.9 _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC3_6-31+G(d).dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.64 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.87 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.35 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSDTQ_6-31+G(d).dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 8.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.17 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.85 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.79 85.3 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 84.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.02 0.0 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 88.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 88.4 0.471 true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 79.8 0.001 true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 76.2 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 74.8 _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 83.5 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.20 86.6 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.56 96.0 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 95.6 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.14 97.7 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 97.9 _ false\n", + "/QUESTDB_website/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.34 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.82 _ _ false\n", + "/QUESTDB_website/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.93 _ _ false\n", + "/QUESTDB_website/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.12 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.88 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.81 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CC3_6-31+G(d).dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.41 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.51 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.46 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.83 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.14 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.79 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.55 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.48 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.17 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.82 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.14 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC3_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.22 1 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 7.64 0 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 7.35 5 _ false\n", + "/QUESTDB_website/data/abs/imidazole_CC3_aug-cc-pVQZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 6.86 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.33 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.30 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CC3_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.60 _ _ true\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.79 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.22 1 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 7.62 2 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 7.33 5 _ false\n", + "/QUESTDB_website/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.39 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.96 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.95 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.42 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.20 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.82 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.57 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ true\n", + "/QUESTDB_website/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.39 _ _ false\n", + "/QUESTDB_website/data/abs/furan_TBE(Full)_CBS.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.11 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.14 93.5 0.008 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.20 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.05 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.61 97.9 _ false\n", + "/QUESTDB_website/data/abs/cf2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.61 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.41 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ \n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 91.3 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 97.9 _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.75 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.13 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.17 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.73 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.78 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.40 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.25 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.99 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.33 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CCSDT_6-31+G(d).dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.60 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.15 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 90.3 0.001 false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.33 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.63 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.07 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.21 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.91 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.79 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.32 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 _ _ true\n", + "/QUESTDB_website/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.38 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.23 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_TBE(Full)_CBS.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.63 87.6 0.070 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.96 91.5 0.079 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 92.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.11 90.1 0.010 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.18 91.8 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 92.8 0.000 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.18 92.4 0.082 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.29 86.5 0.314 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.91 98.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 97.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.90 96.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.98 97.5 _ false\n", + "/QUESTDB_website/data/abs/water_exp.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.20 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.67 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 8.90 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.46 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.57 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.87 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.85 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 94.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 98.5 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 98.2 _ false\n", + "/QUESTDB_website/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.89 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.28 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.44 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CC3_aug-cc-pVQZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.04 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.02 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_TBE_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 87.6 0.070 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 91.5 0.079 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.14 92.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 90.1 0.010 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.21 91.8 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.49 92.8 0.000 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 92.4 0.082 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 86.5 0.314 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 98.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 97.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.93 96.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.08 97.5 _ false\n", + "/QUESTDB_website/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.36 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.24 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.02 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.48 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.56 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_TBE_CBS_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D double 7.06 34 _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.42 20.0 _ false\n", + "/QUESTDB_website/data/abs/propynal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.52 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.62 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CCSD_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.66 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.69 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 87.6 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 91.2 0.344 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.75 79.4 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.07 89.4 0.109 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 97.0 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 98.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 98.4 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.61 92.7 _ true\n", + "/QUESTDB_website/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.49 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.07 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ true\n", + "/QUESTDB_website/data/abs/h2bo_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.15 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.49 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.51 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 93.1 0.168 false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 93.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 91.8 _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 91.5 0.003 false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.49 92.9 0.200 false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.69 92.4 0.106 false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 98.4 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 97.5 _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.45 98.0 _ false\n", + "/QUESTDB_website/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.28 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.06 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.58 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.80 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.56 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.28 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CC3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 91.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.96 93.9 0.035 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.23 92.4 0.154 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.16 94.4 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 91.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.76 98.1 _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 94.4 _ false\n", + "/QUESTDB_website/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_FCI_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.18 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.80 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.88 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CCSDT_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.31 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.77 _ _ true\n", + "/QUESTDB_website/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.28 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.48 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.55 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.63 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.41 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.43 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.21 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVQZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.61 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.92 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.98 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.56 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.38 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ true\n", + "/QUESTDB_website/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 94.9 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 98.9 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 98.8 _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.15 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.38 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ true\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/QUESTDB_website/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.20 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.38 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/QUESTDB_website/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.43 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/QUESTDB_website/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.78 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 89.0 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 86.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.26 85.8 0.016 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 86.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.17 88.5 0.001 false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 87.0 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 90.6 0.010 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 96.1 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 98.5 _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 97.3 _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.06 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.40 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.91 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.87 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.90 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.27 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.89 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.51 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.11 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 93.7 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.35 88.3 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.20 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.28 96.1 _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n", + "/QUESTDB_website/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.18 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.79 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC3_aug-cc-pVQZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.23 0 _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CC3_6-31+G(d).dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.51 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.56 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ true\n", + "/QUESTDB_website/data/abs/imidazole_exp.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.2 _ _ true\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.4 _ _ true\n", + "/QUESTDB_website/data/abs/glyoxal_TBE_CBS_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 5.54 1 _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_exp.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.68 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) $>$ _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.36 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.78 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.64 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3p) 7.29 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.62 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.65 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.60 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.14 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.51 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.53 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.13 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.37 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.88 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.06 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.78 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.24 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.37 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_exp.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.99 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.64 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.10 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CC3_6-31+G(d).dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", + "/QUESTDB_website/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.53 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.74 0 _ false\n", + "/QUESTDB_website/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.82 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.30 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.69 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.02 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.32 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 95.1 0.078 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.93 95.8 0.346 false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 95.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 99.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 98.5 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.98 98.4 _ false\n", + "/QUESTDB_website/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.12 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.62 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.75 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_exp.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.5 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.1 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.1 _ _ true\n", + "/QUESTDB_website/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.21 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.68 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 8.02 _ _ false\n", "/QUESTDB_website/data/abs/sicl2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.39 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.22 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.91 _ _ false\n", + "/QUESTDB_website/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.48 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.94 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.79 _ _ false\n", + "/QUESTDB_website/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.39 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.88 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.67 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.13 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.57 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.86 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.39 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.36 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.64 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.60 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.11 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.63 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.60 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.92 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 85.4 0.011 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.44 93.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.96 93.3 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 92.8 0.224 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 97.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 98.6 _ false\n", + "/QUESTDB_website/data/abs/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.04 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.45 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.85 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.33 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.65 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", + "/QUESTDB_website/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.21 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.38 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_FCI_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.32 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CC3_6-31+G(d).dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ true\n", + "/QUESTDB_website/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.64 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.85 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.96 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.70 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CC3_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.87 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.33 97.3 _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_TBE(Full)_CBS.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.04 87.5 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 97.2 _ false\n", + "/QUESTDB_website/data/abs/water_CC3_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC3_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/nco_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.89 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 4.73 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_TBE_CBS_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 double 10.34 34 _ false\n", + "/QUESTDB_website/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.08 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.74 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.39 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.95 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.80 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.22 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.43 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_TBE_CBS_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g double 5.23 1 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ double 5.86 1 _ false\n", + "/QUESTDB_website/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.41 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.37 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.17 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.61 _ _ false\n", + "/QUESTDB_website/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.29 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.02 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.22 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.92 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.19 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.27 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.48 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.62 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.97 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.66 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_TBE_CBS_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g double 2.06 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.40 0 _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.29 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.51 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.60 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.65 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.04 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.00 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.56 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CC3_6-31+G(d).dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.06 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.58 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.80 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.56 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.20 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.60 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.65 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.20 1 _ false\n", + "/QUESTDB_website/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.61 0.5 0.000 false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.23 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.84 _ _ true\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.32 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.17 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.83 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.20 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.52 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.77 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.89 _ _ false\n", + "/QUESTDB_website/data/abs/beh_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.49 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.46 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.68 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.07 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.28 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.58 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.95 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.32 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.62 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.10 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.66 1 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.22 1 _ false\n", + "/QUESTDB_website/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.71 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.79 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.83 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.72 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 89.0 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 86.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 85.8 0.016 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.74 86.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.17 88.5 0.001 false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 87.0 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 90.6 0.010 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 96.1 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 98.5 _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 97.3 _ false\n", + "/QUESTDB_website/data/abs/formamide_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.54 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.96 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CC3_6-31+G(d).dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.88 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 87.2 0.755 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 98.0 _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.07 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.95 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.49 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.66 _ _ false\n", + "/QUESTDB_website/data/abs/ch3_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.85 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.96 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.18 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.65 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.61 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.27 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.95 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.25 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.56 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.22 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.16 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.94 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.17 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.59 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.11 86.4 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.91 96.9 _ false\n", + "/QUESTDB_website/data/abs/triazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.23 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.78 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.91 _ _ true\n", + "/QUESTDB_website/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.80 _ _ false\n", + "/QUESTDB_website/data/abs/bef_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.15 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 95.4 0.006 false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.02 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.49 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.18 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.55 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.70 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.22 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.24 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.55 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.98 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 93.1 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 91.4 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.50 93.3 0.026 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 98.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.4 _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.92 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.26 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.19 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.42 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.31 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ true\n", + "/QUESTDB_website/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.22 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.24 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.66 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.73 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.20 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.25 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.45 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.94 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 97.0 _ false\n", + "/QUESTDB_website/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.91 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.75 4 _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.81 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.69 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.90 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.57 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_TBE(Full)_CBS.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.54 88.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.61 91.3 0.052 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.86 90.6 0.242 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.52 92.4 0.028 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.64 91.6 0.023 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.34 97.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 98.7 _ false\n", + "/QUESTDB_website/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_TBE_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 93.5 0.086 false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.16 93.7 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.33 94.0 0.003 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.96 93.6 0.008 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 98.2 _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.40 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.62 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.82 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.26 0.3 0.000 false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 2.34 _ _ true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 4.19 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 2.35 _ _ true\n", + "/QUESTDB_website/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.40 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.52 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.78 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.89 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.26 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.71 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.27 _ _ false\n", + "/QUESTDB_website/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.15 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.75 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.79 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.08 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.63 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.23 93.5 0.007 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.02 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.59 97.9 _ false\n", + "/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.68 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.20 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.57 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_FCI_6-31+G(d).dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.98 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.66 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.57 15 _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.46 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.56 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 78.9 0.010 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.31 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.73 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 97.9 _ false\n", + "/QUESTDB_website/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.36 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.50 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_TBE(Full)_CBS.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.48 94.1 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 94.2 0.228 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.54 98.9 _ false\n", + "/QUESTDB_website/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 7.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.49 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 91.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 91.7 0.021 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.07 92.4 0.037 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 91.9 0.052 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.64 91.7 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.19 90.8 0.001 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.48 90.4 0.135 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 98.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 99.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.03 97.1 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.92 97.4 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.08 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.41 97.9 _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n", + "/QUESTDB_website/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.83 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.23 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.05 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_TBE_CBS_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g double 8.04 12 _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.69 71 _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 88.7 0.347 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 98.3 _ false\n", + "/QUESTDB_website/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.11 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.76 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.79 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 _ _ true\n", + "/QUESTDB_website/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.71 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.79 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.08 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.82 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.53 _ _ true\n", + "/QUESTDB_website/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.62 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_FCI_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.60 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.49 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_exp.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.22 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 8.34 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.51 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.29 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.90 92.1 0.031 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 98.7 _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.17 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.88 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CC3_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 89.0 0.000 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 92.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 97.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 98.3 _ false\n", + "/QUESTDB_website/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CC2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n", + "/QUESTDB_website/data/abs/furan_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.86 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.24 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVQZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.66 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.51 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.11 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC3_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.50 72 _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.71 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.57 _ _ true\n", + "/QUESTDB_website/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.88 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.56 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.18 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.58 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.85 _ _ false\n", + "/QUESTDB_website/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.70 _ _ false\n 1 2 A_2 1 2 A_1 _ 5.12 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.61 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.29 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.46 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.12 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.62 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.87 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.22 _ _ true\n", + "/QUESTDB_website/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.26 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.62 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_exp.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.2 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.27 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.25 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.69 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.10 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.60 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.47 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.72 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CC2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.55 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.62 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CC3_6-31+G(d).dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.22 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.81 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.55 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.50 _ _ true\n", + "/QUESTDB_website/data/abs/carbon_dimer_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.09 0.0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.42 0.0 _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.35 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.58 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_TBE_CBS_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 5.75 67 _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 88.7 0.347 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 98.3 _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 93.2 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.33 0.3 0.000 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.27 92.4 0.038 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.88 99.2 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.5 _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.21 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.61 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.66 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.22 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_TBE_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.46 94.1 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.01 94.2 0.228 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 98.9 _ false\n", + "/QUESTDB_website/data/abs/cclf_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.21 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_TBE(Full)_CBS.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 89.0 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.38 86.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 85.8 0.016 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.72 86.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.21 88.5 0.001 false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 87.0 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 90.6 0.010 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.20 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 96.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.35 98.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 97.3 _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.43 89.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.43 84.8 0.000 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 83.0 0.007 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.34 91.8 0.048 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 89.0 0.228 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 91.3 0.084 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 94.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.02 96.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.03 98.2 _ false\n", + "/QUESTDB_website/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.49 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.81 _ _ true\n", + "/QUESTDB_website/data/abs/dinitrogen_TBE(Full)_CBS.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.33 92.6 _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.91 97.2 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.31 95.9 0.000 false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.30 92.2 _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.73 82.9 0.458 false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.95 92.8 0.296 false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.27 87.4 0.000 false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.74 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.03 98.4 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.88 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.65 98.8 _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.75 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.62 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.27 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.10 _ _ false\n", + "/QUESTDB_website/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.14 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.54 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.80 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.82 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.42 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.85 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.52 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.50 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.12 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.05 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 87.6 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 91.2 0.344 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.75 79.4 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.07 89.4 0.109 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 97.0 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 98.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 98.4 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.61 92.7 _ true\n", + "/QUESTDB_website/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.94 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.12 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.06 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.42 _ _ true\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.04 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.34 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_FCI_aug-cc-pVDZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.67 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.64 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.07 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_TBE_CBS_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 12.56 61 _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 3.00 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.21 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CC3_6-31+G(d).dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.91 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pV5Z.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.91 _ _ false\n", + "/QUESTDB_website/data/abs/water_TBE_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.62 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.41 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.99 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.25 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.24 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.54 98.2 _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.77 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.56 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 78.9 0.010 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.73 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 97.9 _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CC3_6-31+G(d).dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/QUESTDB_website/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.74 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.84 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.60 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.75 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CC3_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.21 73 _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.63 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CCSDT_6-31+G(d).dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.51 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.69 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 11.00 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.20 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.44 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.91 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.42 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 11.19 34 _ false\n", + "/QUESTDB_website/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.80 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.92 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ true\n", + "/QUESTDB_website/data/abs/hps_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.63 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.26 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.67 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.66 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.91 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 90.7 0.003 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 98.1 _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.37 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.80 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.24 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.52 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.49 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.01 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.68 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.24 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.40 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.81 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.60 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.20 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.86 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.79 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 5.95 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.47 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.94 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.13 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_TBE(Full)_CBS.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.41 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.32 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.77 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 13.06 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 93.1 0.168 false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.92 93.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.06 91.8 _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.95 91.5 0.003 false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 92.9 0.200 false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.72 92.4 0.106 false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.27 98.4 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 97.5 _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.47 98.0 _ false\n", + "/QUESTDB_website/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.09 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.35 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.32 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.86 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.86 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.14 _ _ true\n", + "/QUESTDB_website/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDTQ_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.94 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.98 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 88.5 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 86.5 0.190 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 88.5 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 87.3 _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.89 84.1 _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.24 82.6 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 83.1 _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 88.5 0.028 true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 85.3 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.92 84.8 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.50 90.5 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 96.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 97.2 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.75 97.7 _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 97.1 _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 96.2 _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 95.3 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 96.6 _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 96.6 _ true\n", + "/QUESTDB_website/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.45 94.1 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 94.2 0.228 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 98.9 _ false\n", + "/QUESTDB_website/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.75 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.69 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.86 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CCSDT_6-31+G(d).dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.46 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.02 _ _ true\n", + "/QUESTDB_website/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.45 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.58 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.91 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.32 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_FCI_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.79 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.74 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.35 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.51 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CCSDT_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.86 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_TBE(Full)_CBS.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.28 87.7 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.56 91.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.40 90.8 0.003 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 86.5 0.047 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.01 91.1 0.018 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.08 91.2 0.003 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.26 90.8 0.320 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 96.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 97.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.37 97.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.81 98.1 _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.73 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CCSDT_6-31+G(d).dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.85 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 94.1 _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 93.4 _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 98.5 _ false\n", + "/QUESTDB_website/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 89.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.96 92.3 0.012 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 90.8 0.178 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.43 98.9 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.72 97.6 _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.09 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.48 _ _ false\n", + "/QUESTDB_website/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.17 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.52 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 _ 6.68 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.94 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ \n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.11 88.5 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 86.5 0.190 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 88.5 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.53 87.3 _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 84.1 _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 82.6 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 83.1 _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 88.5 0.028 true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 85.3 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 84.8 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.49 90.5 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 96.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 97.2 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.75 97.7 _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 97.1 _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 96.2 _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 95.3 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 96.6 _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 96.6 _ true\n", + "/QUESTDB_website/data/abs/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.55 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.14 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", + "/QUESTDB_website/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.95 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.20 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.17 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.00 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.22 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.13 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ true\n", + "/QUESTDB_website/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.57 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.16 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CCSDT_6-31+G(d).dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_TBE_CBS_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.28 73 _ false\n 1 1 A_{1g} 2 1 A_{1g} double 10.54 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 8.04 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.82 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.49 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CC3_6-31+G(d).dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.61 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.77 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.99 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.81 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.44 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.74 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.87 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.08 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.02 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.80 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.78 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.74 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.74 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.60 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.38 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.97 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.23 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.22 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.52 98.2 _ false\n", + "/QUESTDB_website/data/abs/thiophene_CCSDT_6-31+G(d).dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.17 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.20 _ _ false\n", + "/QUESTDB_website/data/abs/water_FCI_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.68 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.46 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.02 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.30 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.58 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.84 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.82 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.26 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.31 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.50 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ true\n", + "/QUESTDB_website/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.30 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ true\n", + "/QUESTDB_website/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 7.02 _ _ true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.40 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.65 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_TBE(Full)_CBS.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.83 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_exp.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.7 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.51 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.25 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.12 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.22 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.59 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.97 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.39 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.93 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.13 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 91.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 91.7 0.021 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.07 92.4 0.037 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 91.9 0.052 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.64 91.7 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.19 90.8 0.001 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.48 90.4 0.135 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 98.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 99.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.03 97.1 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.92 97.4 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.08 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.41 97.9 _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.61 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.73 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.84 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.45 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC3_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.60 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.38 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.97 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.23 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.22 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.52 98.2 _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 93.0 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.76 2.5 0.000 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.29 90.8 0.006 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.16 98.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 98.9 _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.76 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.91 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.27 _ _ false\n", + "/QUESTDB_website/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.17 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.48 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.89 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.15 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 95.4 0.006 false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 91.3 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 97.9 _ false\n", + "/QUESTDB_website/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.07 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.46 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.68 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 5.85 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.39 _ _ false\n", + "/QUESTDB_website/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.13 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.53 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.48 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.07 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.17 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.29 85.4 0.011 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.47 93.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.98 93.3 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.03 92.8 0.224 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.50 97.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 98.6 _ false\n", + "/QUESTDB_website/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.23 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ true\n", + "/QUESTDB_website/data/abs/hcf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.38 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.41 89.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 84.8 0.000 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 83.0 0.007 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.34 91.8 0.048 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 89.0 0.228 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.92 91.3 0.084 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.28 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.32 94.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.01 96.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.01 98.2 _ false\n", + "/QUESTDB_website/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 94.4 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 94.1 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 98.5 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 98.2 _ false\n", + "/QUESTDB_website/data/abs/thiophene_exp.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.54 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 93.3 0.664 false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 94.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 75.1 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.64 94.1 0.001 false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 94.1 0.049 false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.68 93.8 0.055 false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 98.4 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 98.7 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.28 97.9 _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.20 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.51 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.71 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.55 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.17 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.76 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CC3_6-31+G(d).dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.89 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 8.12 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.86 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.58 91.2 0.004 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 5.02 3.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};double) 6.00 49.9 0.131 true\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 73.6 0.090 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.29 98.0 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.65 96.9 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 98.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 4.91 10.0 _ true\n", + "/QUESTDB_website/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.30 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_TBE(Full)_CBS.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.75 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.14 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 12.04 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.25 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.40 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 11.08 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CC2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.46 _ _ true\n", + "/QUESTDB_website/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.59 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ true\n", + "/QUESTDB_website/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.61 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_CC2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.75 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CC3_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.05 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_TBE(Full)_CBS.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 91.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.30 91.7 0.021 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.14 92.4 0.037 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.27 91.9 0.052 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.50 91.7 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.21 90.8 0.001 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 90.4 0.135 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 98.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 99.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.14 97.1 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.96 97.4 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.15 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.42 97.9 _ false\n", + "/QUESTDB_website/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.14 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.97 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.24 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/QUESTDB_website/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.05 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.38 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.56 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.35 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC3_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.35 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVT\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.59 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.07 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ true\n", + "/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.41 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 8.01 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.24 92.9 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.98 92.4 0.015 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 93.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 92.5 0.164 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.32 86.3 0.001 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.83 92.6 0.003 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 98.3 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.21 97.6 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 97.8 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.92 97.4 _ false\n", + "/QUESTDB_website/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_exp.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.76 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 7.04 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.50 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.66 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.62 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDT_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.55 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.47 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_TBE(Full)_CBS.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.45 88.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 86.3 0.028 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.92 86.7 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.27 86.7 0.005 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.74 90.3 0.005 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 91.5 0.036 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.10 96.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 98.3 _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.67 96.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 97.4 _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.75 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.25 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.63 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.30 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.24 92.9 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.98 92.4 0.015 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 93.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 92.5 0.164 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.32 86.3 0.001 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.83 92.6 0.003 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 98.3 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.21 97.6 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 97.8 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.92 97.4 _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 91.2 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 98.0 0.001 false\n", + "/QUESTDB_website/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CCSDT_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.58 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.85 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.93 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.45 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.23 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_CC3_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 92.5 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.31 90.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.45 93.5 0.000 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 93.8 0.132 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.51 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 98.8 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.13 98.3 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.83 98.4 _ false\n", + "/QUESTDB_website/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.18 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.86 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSDT_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.87 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.11 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 94.1 _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 93.4 _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 98.5 _ false\n", + "/QUESTDB_website/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.46 _ _ true\n", + "/QUESTDB_website/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.30 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.73 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.24 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 4.61 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.73 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.51 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.76 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.39 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.06 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.91 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CCSDT_6-31+G(d).dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.77 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.71 _ _ false\n", + "/QUESTDB_website/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.72 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CCSDT_6-31+G(d).dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.54 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.86 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.26 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.87 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.91 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n", + "/QUESTDB_website/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_exp.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.7 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.8 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.8 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.51 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.91 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.27 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.52 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.62 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.35 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.05 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_TBE_CBS_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 6.50 75 _ false\n", + "/QUESTDB_website/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.74 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.40 89.6 0.111 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.62 89.3 0.251 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 98.2 _ false\n", + "/QUESTDB_website/data/abs/pyridine_CCSDT_6-31+G(d).dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.99 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.19 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n", + "/QUESTDB_website/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.93 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.90 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.44 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.96 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.19 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.34 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.35 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CC3_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_TBE(Full)_CBS.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.55 88.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.55 91.3 0.052 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 90.6 0.242 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.51 92.4 0.028 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.61 91.6 0.023 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.34 97.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 98.7 _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.65 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.05 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.24 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.73 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.79 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.53 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.29 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.81 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.15 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.99 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.08 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.08 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.54 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.74 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.42 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.50 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.11 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.92 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CC3_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.09 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", + "/QUESTDB_website/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.35 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.80 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.32 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.21 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.63 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.78 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_TBE(Full)_CBS.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 94.4 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.60 94.1 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.13 98.5 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 98.2 _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.52 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.67 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.03 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.93 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.14 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.93 _ _ true\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.69 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CC2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.68 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.55 _ _ true\n", + "/QUESTDB_website/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.47 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.52 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ true\n", + "/QUESTDB_website/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.78 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.87 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.33 97.3 _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.36 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.85 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_CC3_6-31+G(d).dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.20 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.25 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.63 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.54 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_exp.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.8 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.35 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3p) 7.73 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.2 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6 _ _ true\n", + "/QUESTDB_website/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.28 0 _ false\n", + "/QUESTDB_website/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CC2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.85 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.12 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 7.84 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 88.3 0.014 false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.78 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 85.7 _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 90.4 _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.32 90.9 0.016 false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.78 82.6 _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.94 90.0 0.451 false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 96.7 _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 96.6 _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.73 96.2 _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 98.2 _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 96.9 _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 97.6 _ false\n", + "/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.69 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.20 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.57 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.26 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.12 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.27 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.16 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.13 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.30 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.50 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 94.7 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 99.1 _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.02 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.83 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.74 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.35 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.35 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.36 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_TBE(Full)_CBS.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.88 91.0 0.000 false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.25 88.3 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.60 0.5 _ true\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.58 83.9 _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.78 91.7 0.095 false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.50 97.6 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 97.4 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 98.5 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 98.8 _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.83 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_exp.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.0 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.0 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.4 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.29 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.73 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CC3_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.68 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.27 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CCSDTQ_6-31+G(d).dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 6.00 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.96 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.53 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.66 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.73 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.20 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.25 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.45 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.94 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 97.0 _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.04 12.0 _ true\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.69 71.0 _ true\n", + "/QUESTDB_website/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 7.93 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 91.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.06 97.8 _ false\n", + "/QUESTDB_website/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.17 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 91.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.23 91.7 0.021 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.13 92.4 0.037 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.23 91.9 0.052 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.67 91.7 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.22 90.8 0.001 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.43 90.4 0.135 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 98.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 99.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 97.1 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.94 97.4 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.10 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.42 97.9 _ false\n", + "/QUESTDB_website/data/abs/acetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.80 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 98.4 _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.92 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.48 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.24 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.86 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 6.02 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.11 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 7.85 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_TBE(Full)_CBS.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.69 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.74 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.24 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.28 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.47 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.97 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.36 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.94 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.09 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.28 97.0 _ false\n", + "/QUESTDB_website/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.09 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.62 65.3 _ true\n", + "/QUESTDB_website/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.62 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.63 _ _ false\n", + "/QUESTDB_website/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.62 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.39 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 95.1 0.078 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 95.8 0.346 false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 95.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 99.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.24 98.5 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.98 98.4 _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.18 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.89 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CC3_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_exp.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.15 _ _ false\n", + "/QUESTDB_website/data/abs/beh_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.50 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.46 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.07 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.29 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.20 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.09 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.96 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSD_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.49 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.17 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.18 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.52 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.37 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.04 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.52 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.89 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.30 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.85 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/QUESTDB_website/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.34 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.76 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.22 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.22 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.27 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CC3_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.45 94.1 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 94.2 0.228 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 98.9 _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 3.05 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 3.26 0 _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.22 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.26 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 6.83 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.77 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 88.4 0.004 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 86.5 0.028 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 87.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 92.1 0.010 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.76 89.7 0.011 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.81 93.2 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 93.6 0.045 false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 90.5 0.291 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.38 90.0 0.319 true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.33 98.5 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 97.3 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.35 95.8 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 97.7 _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 88.7 0.347 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 98.3 _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 93.0 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.76 2.5 0.000 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.31 90.8 0.006 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 98.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 98.9 _ false\n", + "/QUESTDB_website/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.17 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.62 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.33 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 90.9 0.003 false\n", + "/QUESTDB_website/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 98.4 _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_exp.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.69 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_TBE(Full)_CBS.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/QUESTDB_website/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.40 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.12 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.76 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.09 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.43 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.61 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/QUESTDB_website/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.78 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CCSDT_6-31+G(d).dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.50 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.28 73.0 _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.55 _ _ true\n", + "/QUESTDB_website/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.72 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.66 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.39 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.18 _ _ false\n", + "/QUESTDB_website/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.51 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.03 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.26 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CC3_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.39 _ _ false\n", + "/QUESTDB_website/data/abs/cno_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 1.75 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.52 _ _ false\n", + "/QUESTDB_website/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.17 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.52 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.59 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.20 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.51 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.96 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.22 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.26 _ _ false\n", + "/QUESTDB_website/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.01 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.16 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.54 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n", + "/QUESTDB_website/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.18 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_exp.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.02 _ _ true\n", + "/QUESTDB_website/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.78 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.40 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_TBE_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.23 90.7 0.003 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 98.1 _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n", + "/QUESTDB_website/data/abs/co+_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.33 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 5.76 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 88.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 86.3 0.028 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 86.7 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 86.7 0.005 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.72 90.3 0.005 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 91.5 0.036 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.10 96.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 98.3 _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 96.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 97.4 _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.94 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.76 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.30 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.85 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_TBE(Full)_CBS.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 91.1 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.51 90.5 0.000 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.44 90.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.55 90.6 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.63 91.2 0.029 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 97.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.27 98.7 _ false\n", + "/QUESTDB_website/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.62 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.55 _ _ false\n", + "/QUESTDB_website/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.50 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.46 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.88 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.21 0.7 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 7.62 0.7 _ true\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 7.35 5.7 _ true\n", + "/QUESTDB_website/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.34 92.6 _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 97.2 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 95.9 0.000 false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.98 92.2 _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.03 82.9 0.458 false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 92.8 0.296 false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.46 87.4 0.000 false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.01 98.4 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.66 98.8 _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.69 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.57 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.21 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.57 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.86 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CC2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.02 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.32 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.80 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.17 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.79 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.48 91.1 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.43 90.5 0.000 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.45 90.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.48 90.6 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.59 91.2 0.029 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 97.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 98.7 _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.60 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.42 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.06 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.91 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 4.66 _ _ true\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.06 61 _ false\n", + "/QUESTDB_website/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.28 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ true\n", + "/QUESTDB_website/data/abs/hcp_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 87.7 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.57 91.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.32 90.8 0.003 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 86.5 0.047 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.96 91.1 0.018 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.00 91.2 0.003 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.28 90.8 0.320 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.91 96.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 97.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 97.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 98.1 _ false\n", + "/QUESTDB_website/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.22 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 91.5 1.557 false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 63.7 _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.36 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 98.0 _ true\n", + "/QUESTDB_website/data/abs/isobutene_exp.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_TBE(Full)_CBS.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.58 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_FCI_6-31+G(d).dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/QUESTDB_website/data/abs/water_FCI_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.53 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.49 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.94 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 92.8 0.001 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 95.1 0.071 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 98.0 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.40 98.9 _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.99 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.26 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.11 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.75 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.94 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CC3_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.13 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.80 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.76 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC3_6-31+G(d).dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.36 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.40 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.88 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.54 _ _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.54 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 6.34 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n", + "/QUESTDB_website/data/abs/furan_exp.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.75 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.98 94.5 0.003 false\n", + "/QUESTDB_website/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.93 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.63 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.62 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.78 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.32 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.05 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.16 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.76 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.41 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.15 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.56 _ _ true\n", + "/QUESTDB_website/data/abs/hps_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.58 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CC3_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 8.04 2 _ false\n", + "/QUESTDB_website/data/abs/ketene_TBE(Full)_CBS.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 91.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.06 93.9 0.035 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 94.4 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 91.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 98.1 _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 94.4 _ false\n", + "/QUESTDB_website/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.40 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.34 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.28 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.53 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.44 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.95 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.57 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.53 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.49 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 93.5 0.086 false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 93.7 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 94.0 0.003 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.95 93.6 0.008 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.29 98.2 _ false\n", + "/QUESTDB_website/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.14 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.77 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.28 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.80 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_exp.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : experimental\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.6 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.5 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.92 _ _ true\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.7 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CCSDT_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_exp.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.12 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.34 92.6 _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 97.2 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 95.9 0.000 false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 92.2 _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.22 82.9 0.458 false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 92.8 0.296 false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.49 87.4 0.000 false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.04 98.4 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.68 98.8 _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.17 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.79 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.88 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.39 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.87 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.99 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.07 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.00 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVDZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 6.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.60 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 11.20 5.0 _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.60 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.16 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.34 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.57 93.9 0.007 false\n", + "/QUESTDB_website/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n", + "/QUESTDB_website/data/abs/co+_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.28 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 1.77 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.51 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.67 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.07 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.86 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.76 _ _ false\n", + "/QUESTDB_website/data/abs/water_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.30 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CC3_aug-cc-pVQZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.55 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.15 32.0 _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.28 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 88.7 0.347 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 98.3 _ false\n", + "/QUESTDB_website/data/abs/thiophene_CC2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.03 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.67 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.47 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.25 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.96 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.59 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.22 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.77 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.51 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.71 87.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.62 85.3 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 4.40 1.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 89.2 0.378 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 5.89 51.7 0.003 true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.88 97.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.52 98.1 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 4.39 4.2 _ true\n", + "/QUESTDB_website/data/abs/pyridine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/QUESTDB_website/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.06 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.47 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.56 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.38 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CC3_6-31+G(d).dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.26 87.7 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.55 91.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.34 90.8 0.003 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 86.5 0.047 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.98 91.1 0.018 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.02 91.2 0.003 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.28 90.8 0.320 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 96.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 97.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.35 97.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.79 98.1 _ false\n", + "/QUESTDB_website/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.66 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDT_6-31+G(d).dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.30 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.22 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3_6-31+G(d).dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.66 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.19 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.28 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.89 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.24 92.9 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 92.4 0.015 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 93.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 92.5 0.164 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 86.3 0.001 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.83 92.6 0.003 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 98.3 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.21 97.6 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 97.8 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.91 97.4 _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.95 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.83 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.87 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.73 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.26 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/QUESTDB_website/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.20 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.62 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.22 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC3_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 _ 6.70 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n", + "/QUESTDB_website/data/abs/cno_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 1.61 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.49 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.48 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.96 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.44 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 98.4 _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.96 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.98 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 11.08 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_CC2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 90.9 0.003 false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_FCI_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.52 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.84 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.94 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.84 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.12 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.58 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.74 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/QUESTDB_website/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.91 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.26 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.02 _ _ true\n", + "/QUESTDB_website/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 7.91 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.85 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.88 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.94 _ _ true\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.94 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.35 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.02 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.56 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.38 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.49 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.23 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.13 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.44 _ _ false\n", + "/QUESTDB_website/data/abs/methanimine_CC2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n", + "/QUESTDB_website/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.73 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.83 _ _ false\n", + "/QUESTDB_website/data/abs/hps_TBE(Full)_CBS.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.61 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_TBE(Full)_CBS.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 91.3 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 97.9 _ false\n", + "/QUESTDB_website/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CC3_aug-cc-pVDZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.32 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_TBE_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.77 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.38 89.6 0.111 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.63 89.3 0.251 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.2 _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 95.1 0.078 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 95.8 0.346 false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 95.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 99.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.24 98.5 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.98 98.4 _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_exp.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 5.63 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 5.99 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.13 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.13 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.31 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.34 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_FCI_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.55 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_exp.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 4.77 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 5.48 _ _ false\n", + "/QUESTDB_website/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.13 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.51 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC3_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 9.27 7 _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.88 73 _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.04 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.74 2 _ false\n", + "/QUESTDB_website/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.22 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_FCI_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.04 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.59 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ true\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n", + "/QUESTDB_website/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.29 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 5.68 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.98 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.34 92.2 1.115 false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 65.3 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 93.6 0.009 false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.86 93.5 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 97.9 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 98.3 _ false\n", + "/QUESTDB_website/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.57 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.69 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.94 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.86 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.25 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.42 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.96 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.81 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.71 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.22 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.76 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.42 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/QUESTDB_website/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.51 _ _ false\n", + "/QUESTDB_website/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.21 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.51 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.77 _ _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.07 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.85 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 94.9 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 98.9 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 98.8 _ false\n", + "/QUESTDB_website/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.14 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.53 _ _ false\n", + "/QUESTDB_website/data/abs/nco_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.94 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC3_6-31+G(d).dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 8.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.16 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.01 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.66 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.01 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.19 1 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 7.60 1 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 7.34 6 _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.91 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.31 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R};n \\rightarrow 3p) 7.50 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.00 _ _ true\n", + "/QUESTDB_website/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.59 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", + "/QUESTDB_website/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.08 75.0 _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.96 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.56 93.9 0.007 false\n", + "/QUESTDB_website/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.7 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 90.1 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.45 93.8 0.016 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 91.4 0.234 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.83 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.03 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.31 98.0 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 98.5 _ false\n", + "/QUESTDB_website/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.78 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.66 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.27 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.23 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.17 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 7.93 _ _ false\n", + "/QUESTDB_website/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.68 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.61 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.97 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.37 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ true\n", + "/QUESTDB_website/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ true\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/water_CCSDT_6-31+G(d).dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 8.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.73 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.15 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.90 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.57 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 _ _ true\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.04 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.29 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.90 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.47 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 94.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 98.5 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 98.2 _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.81 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.62 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.48 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CC3_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 5.78 65 _ false\n", + "/QUESTDB_website/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.34 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/QUESTDB_website/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.65 87.6 0.070 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 91.5 0.079 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.14 92.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 90.1 0.010 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.25 91.8 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.50 92.8 0.000 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 92.4 0.082 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.35 86.5 0.314 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 98.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 97.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.95 96.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.09 97.5 _ false\n", + "/QUESTDB_website/data/abs/hcf_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.56 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.17 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.93 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.76 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.26 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.98 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.80 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.12 34 _ false\n", + "/QUESTDB_website/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.23 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.48 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.79 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.10 94.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.29 94.3 0.063 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.74 98.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.94 98.4 _ false\n", + "/QUESTDB_website/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.30 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.78 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 _ _ false\n", + "/QUESTDB_website/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.51 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.91 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.38 _ _ false\n", + "/QUESTDB_website/data/abs/f2bo_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.73 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.80 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.91 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.05 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.18 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.11 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.75 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CCSDTQ_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.91 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_FCI_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.58 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.87 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT};CT) 7.84 94.3 0.056 false\n", + "/QUESTDB_website/data/abs/ccl2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.20 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CC3_6-31+G(d).dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.23 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.26 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.89 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.04 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.85 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.65 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.55 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.48 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.36 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.65 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.00 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 7.85 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.43 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.35 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.30 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.13 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.86 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_FCI_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.38 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.83 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_CC3_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.01 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.38 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_exp.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.78 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.40 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.4 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.93 _ _ true\n", + "/QUESTDB_website/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.03 87.5 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 97.2 _ false\n", + "/QUESTDB_website/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.38 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.43 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.24 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.73 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.79 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.53 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.29 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.31 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.00 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.23 89.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.91 92.3 0.012 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 90.8 0.178 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 98.9 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.72 97.6 _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.82 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_exp.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.92 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.78 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 12.96 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.88 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.10 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3_6-31+G(d).dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.51 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.85 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_TBE(Full)_CBS.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.21 93.3 0.664 false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.35 94.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 75.1 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 94.1 0.001 false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 94.1 0.049 false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.54 93.8 0.055 false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.37 98.4 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 98.7 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.31 97.9 _ false\n", + "/QUESTDB_website/data/abs/imidazole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.84 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.82 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 5.42 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.60 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CC3_6-31+G(d).dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.69 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.23 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.98 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_CC3_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.74 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.40 89.6 0.111 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.62 89.3 0.251 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 98.2 _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n", + "/QUESTDB_website/data/abs/water_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.15 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.68 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.17 _ _ false\n", + "/QUESTDB_website/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.48 _ _ false\n 1 2 A_2 1 2 A_1 _ 5.01 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_TBE(Full)_CBS.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.54 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.10 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.16 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.17 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.88 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 3.10 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 3.23 0 _ false\n", + "/QUESTDB_website/data/abs/acetone_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.47 91.1 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.46 90.5 0.000 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.47 90.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.51 90.6 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.62 91.2 0.029 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.13 97.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 98.7 _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.66 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.96 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 8.04 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.03 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.77 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.56 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 78.9 0.010 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.73 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 97.9 _ false\n", + "/QUESTDB_website/data/abs/hcp_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.77 _ _ true\n", + "/QUESTDB_website/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.07 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_exp.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.71 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.66 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.85 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.67 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.75 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.33 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.56 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.22 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.03 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.40 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.36 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.04 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.52 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_CCSDTQ_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/QUESTDB_website/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.53 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.69 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.65 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.75 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.92 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.1 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.2 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.7 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.74 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.88 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.66 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.50 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.33 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 93.1 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 91.4 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 93.3 0.026 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 98.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 98.4 _ false\n", + "/QUESTDB_website/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.58 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.35 _ _ false\n", + "/QUESTDB_website/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.86 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 4.81 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_TBE_CBS_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 4.60 1 _ false\n 1 1 A_g 1 1 B_{3g} double 6.14 1 _ false\n 1 1 A_g 1 3 B_{3g} double 5.51 6 _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.58 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVDZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.73 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.20 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.23 29 _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.35 5.0 _ false\n", + "/QUESTDB_website/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.29 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 87.2 0.755 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 98.0 _ false\n", + "/QUESTDB_website/data/abs/acetone_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.61 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 91.0 0.000 false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 88.3 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.76 0.5 0.000 false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 83.9 _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.67 91.7 0.095 false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 97.6 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 97.4 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 98.5 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 98.8 _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.32 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.52 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.38 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.64 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_TBE(Full)_CBS.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 87.6 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.69 91.2 0.344 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.74 79.4 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.12 89.4 0.109 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.50 97.0 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.95 98.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 98.4 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.55 92.7 _ true\n", + "/QUESTDB_website/data/abs/streptocyanine-c3_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.64 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.96 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.02 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.68 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.35 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.69 _ _ false\n", "/QUESTDB_website/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.83 _ _ false\n", "/QUESTDB_website/data/abs/acetylene_CCSDT_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.51 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", - "/QUESTDB_website/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.10 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.81 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.91 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.02 _ _ false\n", - "/QUESTDB_website/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.30 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.94 _ _ false\n", - "/QUESTDB_website/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.62 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.29 _ _ false\n", - "/QUESTDB_website/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.91 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.26 _ _ false\n", - "/QUESTDB_website/data/abs/ethylene_FCI_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.38 _ _ false\n", - "/QUESTDB_website/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.51 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.16 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.02 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.40 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.05 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.18 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.11 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.75 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.40 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.11 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.94 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.96 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.08 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.59 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CC3_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 93.5 0.086 false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 93.7 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 94.0 0.003 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.95 93.6 0.008 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.29 98.2 _ false\n", + "/QUESTDB_website/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_CCSDT_6-31+G(d).dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.86 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.96 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.53 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.45 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.02 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.78 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.90 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.94 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.56 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\mathrm{V};double) 10.38 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_TBE_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 12.92 20.0 _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.75 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.89 _ _ false\n", "/QUESTDB_website/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.17 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.00 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_TBE_CBS_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime double 7.87 75 _ false\n", - "/QUESTDB_website/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", - "/QUESTDB_website/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.80 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.21 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.02 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.79 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.95 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.47 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.64 _ _ false\n", - "/QUESTDB_website/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.14 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.48 _ _ false\n", - "/QUESTDB_website/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.61 _ _ false\n", + "/QUESTDB_website/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n", + "/QUESTDB_website/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", + "/QUESTDB_website/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.42 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.02 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n", + "/QUESTDB_website/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.87 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.98 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.20 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.66 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 87.7 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.57 91.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.32 90.8 0.003 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 86.5 0.047 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.96 91.1 0.018 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.00 91.2 0.003 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.28 90.8 0.320 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.91 96.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 97.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 97.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 98.1 _ false\n", + "/QUESTDB_website/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.59 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ true\n", + "/QUESTDB_website/data/abs/propynal_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 93.1 0.168 false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 93.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 91.8 _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 91.5 0.003 false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.49 92.9 0.200 false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.69 92.4 0.106 false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 98.4 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 97.5 _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.45 98.0 _ false\n", + "/QUESTDB_website/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.20 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.77 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.00 _ _ false\n", + "/QUESTDB_website/data/abs/h2ps_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.16 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.72 _ _ false\n", + "/QUESTDB_website/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 7.80 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.77 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.29 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 93.7 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.40 88.3 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.22 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.31 96.1 _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_TBE(Full)_CBS.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.79 94.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.05 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 98.5 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 98.2 _ false\n", + "/QUESTDB_website/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.64 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.93 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/QUESTDB_website/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.97 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.11 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.56 _ _ false\n", + "/QUESTDB_website/data/abs/water_CC3_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.29 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.92 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.12 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.47 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.50 _ _ false\n", + "/QUESTDB_website/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", + "/QUESTDB_website/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.29 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 _ _ false\n", + "/QUESTDB_website/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n", + "/QUESTDB_website/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.51 _ _ false\n", + "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n", "/QUESTDB_website/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", - "/QUESTDB_website/data/abs/triazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.23 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.78 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n", - "/QUESTDB_website/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 93.0 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.72 2.5 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.40 90.8 0.006 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.16 98.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 98.9 _ false\n", - "/QUESTDB_website/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n", - "/QUESTDB_website/data/abs/thiophene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.62 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.10 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 _ _ false\n", - "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.28 _ _ false\n", - "/QUESTDB_website/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.81 _ _ false\n", - "/QUESTDB_website/data/abs/nh2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.12 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n", - "/QUESTDB_website/data/abs/furan_CC3_6-31+G(d).dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.69 _ _ false\n", - "/QUESTDB_website/data/abs/water_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.30 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.52 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.86 _ _ false\n", - "/QUESTDB_website/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 93.1 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 91.4 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 93.3 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 98.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 98.4 _ false\n", - "/QUESTDB_website/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.01 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.47 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.24 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n", - "/QUESTDB_website/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.14 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.53 _ _ false\n", - "/QUESTDB_website/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.41 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.19 _ _ false\n", - "/QUESTDB_website/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.73 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.83 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.86 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.91 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.72 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n", - "/QUESTDB_website/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.29 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 5.68 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.63 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.08 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.29 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.80 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.01 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.78 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.55 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.97 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_CC3_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.78 65 _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.55 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.07 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.14 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.00 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.73 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.51 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.29 _ _ false\n", - "/QUESTDB_website/data/abs/carbon_monoxide_TBE(Full)_CBS.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.48 93.1 0.168 false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 93.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 91.8 _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.80 91.5 0.003 false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.42 92.9 0.200 false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.55 92.4 0.106 false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.49 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.28 98.4 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 97.5 _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.37 98.0 _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.85 _ _ false\n", - "/QUESTDB_website/data/abs/isobutene_exp.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", - "/QUESTDB_website/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n", - "/QUESTDB_website/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 88.5 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 86.5 0.190 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 88.5 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 87.3 _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.89 84.1 _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.24 82.6 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 83.1 _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 88.5 0.028 true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 85.3 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.92 84.8 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.50 90.5 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 96.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 97.2 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.75 97.7 _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 97.1 _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 48.0 _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 95.3 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 96.6 _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 96.6 _ true\n", - "/QUESTDB_website/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.06 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.46 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.06 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_FCI_6-31+G(d).dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.78 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n", "/QUESTDB_website/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.11 _ _ false\n", - "/QUESTDB_website/data/abs/ccl2_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.22 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.92 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.33 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.24 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.85 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.87 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", - "/QUESTDB_website/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 2.25 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.88 _ _ false\n", - "/QUESTDB_website/data/abs/water_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.84 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.70 _ _ false\n", - "/QUESTDB_website/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.36 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.26 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.26 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.12 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", - "/QUESTDB_website/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.13 _ _ false\n", - "/QUESTDB_website/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.94 _ _ false\n", - "/QUESTDB_website/data/abs/water_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.45 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n", - "/QUESTDB_website/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.85 _ _ false\n", - "/QUESTDB_website/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.08 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.06 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.62 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.69 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.23 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.98 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.82 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.64 _ _ false\n", - "/QUESTDB_website/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.70 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.22 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.58 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.98 94.5 _ false\n", - "/QUESTDB_website/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.03 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.24 0 _ false\n", - "/QUESTDB_website/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", - "/QUESTDB_website/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n", - "/QUESTDB_website/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.13 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", - "/QUESTDB_website/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n", - "/QUESTDB_website/data/abs/glyoxal_CCSDT_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.24 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", - "/QUESTDB_website/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.83 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.87 _ _ false\n", - "/QUESTDB_website/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n", - "/QUESTDB_website/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.25 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n", - "/QUESTDB_website/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_CCSDT_6-31+G(d).dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.54 _ _ false\n", - "/QUESTDB_website/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.44 _ _ false\n", - "/QUESTDB_website/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.00 _ _ false\n", - "/QUESTDB_website/data/abs/formaldehyde_exp.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.37 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.79 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 7.96 _ _ false\n", - "/QUESTDB_website/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", - "/QUESTDB_website/data/abs/acetone_CCSDTQ_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.91 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.12 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/QUESTDB_website/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.08 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.26 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/QUESTDB_website/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 _ _ true\n", + "/QUESTDB_website/data/abs/diacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 96.5 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 93.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 99.2 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 99.0 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 98.8 _ false\n", + "/QUESTDB_website/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.47 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.71 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.94 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.59 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.24 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSDTQ_6-31+G(d).dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 10.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 11.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 91.2 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 98.0 0.001 false\n", + "/QUESTDB_website/data/abs/pyridazine_CCSDT_6-31+G(d).dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 2.55 _ _ false\n", + "/QUESTDB_website/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.73 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CC3_aug-cc-pVDZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.37 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_TBE(Full)_CBS.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 93.0 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.69 2.5 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.42 90.8 0.006 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.16 98.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.9 _ false\n", + "/QUESTDB_website/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.17 32.0 _ false\n", + "/QUESTDB_website/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.34 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.18 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.11 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.75 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.69 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.34 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.87 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.37 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.04 _ _ false\n", + "/QUESTDB_website/data/abs/hcf_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 88.4 0.004 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 86.5 0.028 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 87.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 92.1 0.010 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.76 89.7 0.011 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.81 93.2 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 93.6 0.045 false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 90.5 0.291 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.38 90.0 0.319 true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.33 98.5 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 97.3 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.35 95.8 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 97.7 _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.26 _ _ false\n", + "/QUESTDB_website/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_exp.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.9 _ _ false\n", + "/QUESTDB_website/data/abs/maleimide_CC3_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 87.6 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 85.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 88.2 0.025 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 89.1 0.373 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 89.1 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 96.3 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 98.4 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 96.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 96.1 _ false\n", + "/QUESTDB_website/data/abs/f2bs_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.51 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.99 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 13.49 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_TBE_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 93.3 0.664 false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 94.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 75.1 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.64 94.1 0.001 false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 94.1 0.049 false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.67 93.8 0.055 false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 98.4 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 98.7 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.29 97.9 _ false\n", + "/QUESTDB_website/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.68 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.88 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/QUESTDB_website/data/abs/furan_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.68 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.80 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 85.8 1.182 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.47 97.7 _ false\n", + "/QUESTDB_website/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n", + "/QUESTDB_website/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.41 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.19 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.64 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ false\n", + "/QUESTDB_website/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n", + "/QUESTDB_website/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.14 _ _ false\n", + "/QUESTDB_website/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.15 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.47 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_exp.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.1 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.2 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.2 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.0 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.1 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.91 _ _ false\n", + "/QUESTDB_website/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.78 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};double) 6.27 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};double) 5.64 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.68 76 _ false\n", + "/QUESTDB_website/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.38 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.57 _ _ false\n", + "/QUESTDB_website/data/abs/hpo_CC3_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/QUESTDB_website/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.91 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.47 _ _ false\n", "/QUESTDB_website/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.86 94.3 0.056 false\n", - "/QUESTDB_website/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", - "/QUESTDB_website/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.17 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n", - "/QUESTDB_website/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.80 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.69 _ _ false\n", - "/QUESTDB_website/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n", - "/QUESTDB_website/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.85 _ _ false\n", - "/QUESTDB_website/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", - "/QUESTDB_website/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n", - "/QUESTDB_website/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n", - "/QUESTDB_website/data/abs/pyrimidine_CC3_6-31+G(d).dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", - "/QUESTDB_website/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.88 _ _ false\n", - "/QUESTDB_website/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", - "/QUESTDB_website/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", - "/QUESTDB_website/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.47 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n" + "/QUESTDB_website/data/abs/hps_CC3_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.57 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.42 _ _ false\n", + "/QUESTDB_website/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.94 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.01 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.49 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.17 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.20 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.17 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.59 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.76 _ _ false\n", + "/QUESTDB_website/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.69 _ _ false\n", + "/QUESTDB_website/data/abs/thioformaldehyde_TBE(Full)_CBS.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.20 89.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.99 92.3 0.012 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 90.8 0.178 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 98.9 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.76 97.6 _ false\n", + "/QUESTDB_website/data/abs/propynal_TBE(Full)_CBS.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.81 89.0 0.000 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.53 92.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 97.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 98.3 _ false\n", + "/QUESTDB_website/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.30 _ _ false\n", + "/QUESTDB_website/data/abs/furan_CC3_aug-cc-pVDZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.73 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.51 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", + "/QUESTDB_website/data/abs/oh_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.10 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 8.02 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.36 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 6.73 74 _ false\n", + "/QUESTDB_website/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.31 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.70 _ _ false\n", + "/QUESTDB_website/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.92 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.17 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.28 _ _ false\n", + "/QUESTDB_website/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.50 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 2.55 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.42 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.59 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.04 _ _ false\n", + "/QUESTDB_website/data/abs/acetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 _ 6.67 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.75 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.60 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n", + "/QUESTDB_website/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.04 _ _ false\n", + "/QUESTDB_website/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", + "/QUESTDB_website/data/abs/isobutene_CC2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.53 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.24 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.53 _ _ false\n", + "/QUESTDB_website/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 8.04 _ _ false\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.00 _ _ false\n", + "/QUESTDB_website/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.11 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.13 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ true\n", + "/QUESTDB_website/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.21 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.08 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.82 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.87 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 92.1 0.031 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 98.7 _ false\n", + "/QUESTDB_website/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.44 _ _ false\n 1 2 A_2 1 2 A_1 _ 4.95 _ _ false\n", + "/QUESTDB_website/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n", + "/QUESTDB_website/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.57 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.45 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_exp.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.37 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.79 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 7.96 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.25 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", + "/QUESTDB_website/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\mathrm{R};double) 2.08 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\mathrm{R};double) 2.39 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.99 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.07 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.00 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n", + "/QUESTDB_website/data/abs/streptocyanine-c5_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SOS-ADC(2) [QC],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.56 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.46 _ _ false\n", + "/QUESTDB_website/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{V};double) 8.07 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.23 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.67 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.07 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.97 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n", + "/QUESTDB_website/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (\\mathrm{R};double) 7.11 _ _ false\n", + "/QUESTDB_website/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.61 _ _ false\n", + "/QUESTDB_website/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.78 _ _ false\n", + "/QUESTDB_website/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ true\n", + "/QUESTDB_website/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.77 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.26 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_FCI_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.40 _ _ false\n", + "/QUESTDB_website/data/abs/thiopropynal_FCI_6-31+G(d).dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.08 _ _ false\n", + "/QUESTDB_website/data/abs/sicl2_TBE(Full)_CBS.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.50 _ _ false\n", + "/QUESTDB_website/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 3 1 A_g (\\mathrm{V};double) 9.17 12.0 _ true\n 1 1 A_g 4 1 A_g (\\mathrm{V};\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.69 71.0 _ true\n", + "/QUESTDB_website/data/abs/cf2_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 _ _ false\n", + "/QUESTDB_website/data/abs/butadiene_CCSD(T)(a)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSD(T)(a)*,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.68 _ _ false\n", + "/QUESTDB_website/data/abs/hsif_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/QUESTDB_website/data/abs/thioacetone_exp.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : experimental\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.33 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.40 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.14 _ _ false\n", + "/QUESTDB_website/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 10.86 _ _ false\n", + "/QUESTDB_website/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.91 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 13.10 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/QUESTDB_website/data/abs/benzene_CC2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n", + "/QUESTDB_website/data/abs/ethylene_TBE(Full)_CBS.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.44 95.1 0.078 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.89 95.8 0.346 false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.09 95.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 99.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.28 98.5 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.00 98.4 _ false\n", + "/QUESTDB_website/data/abs/formamide_CC3_aug-cc-pVQZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.78 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3p) 7.43 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n", + "/QUESTDB_website/data/abs/cn_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.40 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.31 _ _ false\n", + "/QUESTDB_website/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n", + "/QUESTDB_website/data/abs/cf2_CC3_6-31+G(d).dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 91.2 0.004 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 6.12 3.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};double) 7.10 49.9 0.131 true\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 73.6 0.090 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.28 98.0 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.64 96.9 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 98.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 6.05 10.0 _ true\n", + "/QUESTDB_website/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", + "/QUESTDB_website/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", + "/QUESTDB_website/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.30 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n", + "/QUESTDB_website/data/abs/water_TBE(Full)_CBS.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.70 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.47 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.97 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.33 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.30 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.59 98.2 _ false\n", + "/QUESTDB_website/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 92.8 0.001 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 95.1 0.071 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 98.0 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.40 98.9 _ false\n", + "/QUESTDB_website/data/abs/silylidene_CC3_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 92.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 88.0 0.033 false\n", + "/QUESTDB_website/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", + "/QUESTDB_website/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n" } \ No newline at end of file diff --git a/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 3c3e0aff..6d03aad4 100644 --- a/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat index 4c1db1d5..9ee31a35 100644 --- a/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat index c73e8e52..584d6c61 100644 --- a/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 27c0dead..d6fbe81e 100644 --- a/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false diff --git a/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat index 9042449e..1ff0c3b3 100644 --- a/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat index 6144ee09..f87229b2 100644 --- a/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat +++ b/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 95.5 _ false diff --git a/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat index 04a20bed..9ad798ac 100644 --- a/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 95.5 _ false diff --git a/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/data/fluo/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 84% rename from data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat rename to data/fluo/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat index 59118236..aea6bf50 100644 --- a/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/data/fluo/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ # Molecule : Acetylene # Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat index 906edccc..32060437 100644 --- a/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat b/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index fd74134d..00000000 --- a/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat index d1b830dc..691b2662 100644 --- a/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 80% rename from data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index beeb6a09..ec722c0e 100644 --- a/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ # Molecule : Acetylene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 3633f690..a54745a4 100644 --- a/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat index 4f090e92..f5f934d9 100644 --- a/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index 9c0ad4e1..a91494d6 100644 --- a/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 63c85282..4dca136e 100644 --- a/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat index 96cf18ea..fafff5fd 100644 --- a/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.25 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false diff --git a/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 155cfb26..0aed95d0 100644 --- a/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 2.78 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 2.78 _ _ false diff --git a/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 271bdfe9..acd3b7b5 100644 --- a/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat index f70371ad..06079493 100644 --- a/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 63e88e0d..198632b6 100644 --- a/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat index 5d294015..0619af33 100644 --- a/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 74% rename from data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat index 76bf9d99..9660eeab 100644 --- a/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Cyanoacetylene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 651f812d..9c3659cb 100644 --- a/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index d2ae96ed..380556b2 100644 --- a/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index 978f742b..e56b4279 100644 --- a/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.56 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 03df06e1..176e49a0 100644 --- a/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 15fe861e..7ba9d871 100644 --- a/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat index a78d0e91..78dcab1d 100644 --- a/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false diff --git a/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat deleted file mode 100644 index feb00eb1..00000000 --- a/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : MOLPRO -# method : NEVPT2,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.50 _ _ false diff --git a/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat index 2d460b09..da408cff 100644 --- a/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/data/fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..622999f4 --- /dev/null +++ b/data/fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-ADC(2) [QC],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 4b7aae4f..d92104a4 100644 --- a/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false diff --git a/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat index f05f36de..3783c222 100644 --- a/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 577f8dad..088d1d33 100644 --- a/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat index 17c783bd..d1a0d7e5 100644 --- a/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ b/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat index c831c85e..7fec7433 100644 --- a/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat index d9b1c03d..556f3353 100644 --- a/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat index 607224f5..d469a36b 100644 --- a/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat index 8bff9c25..958a9fbe 100644 --- a/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat index e16c40fb..d853de08 100644 --- a/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat index 862b2dbc..1136b6e3 100644 --- a/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat index f7f1742a..44730979 100644 --- a/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 93.4 _ false diff --git a/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat index 679a3465..72339502 100644 --- a/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat +++ b/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 93.4 _ false diff --git a/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 74% rename from data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat rename to data/fluo/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat index b53842fe..5398a575 100644 --- a/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Cyanogen # Comment : -# code : Q-CHEM -# method : ADC(2.5),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index c81fe3cc..6f12c4c6 100644 --- a/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index 7f7a0567..ac2aada4 100644 --- a/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat index 31df8810..7169b093 100644 --- a/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.07 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat index a6526b6b..ebaa6bb4 100644 --- a/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat index aff8a310..b1ff3652 100644 --- a/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/fluo/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index bb81368e..5f88329c 100644 --- a/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 1c6726c9..ce83b6ed 100644 --- a/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat b/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat index d44108b2..17901d1b 100644 --- a/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat +++ b/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 93.4 _ false diff --git a/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat index 6b82c4ba..c29c8159 100644 --- a/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat index b17a7293..f118cc28 100644 --- a/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat index b97a58dd..9db0f013 100644 --- a/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat index efb4b021..cf72a9be 100644 --- a/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat index 218c5d0a..64d85a1e 100644 --- a/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 87.4 0.000 false diff --git a/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat index 72f20d67..4c7140b8 100644 --- a/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 87.4 0.000 false diff --git a/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 85% rename from data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/fluo/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat index a6cfd023..8f481139 100644 --- a/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/fluo/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Diazomethane # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false diff --git a/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat index a8c4270d..ab15dfda 100644 --- a/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.85 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.85 _ _ false diff --git a/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat b/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 77a6eb1a..00000000 --- a/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false diff --git a/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat index 1283ce69..81eda4a1 100644 --- a/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.98 _ _ false diff --git a/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/data/fluo/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 79% rename from data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat rename to data/fluo/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 794e0292..4e9689be 100644 --- a/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/data/fluo/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ -# Molecule : Ketene +# Molecule : Diazomethane # Comment : # code : -# method : CIS(D∞),aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false diff --git a/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ff056633..ef40e46d 100644 --- a/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat index a6dc7867..2b51bfb6 100644 --- a/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.01 _ _ false diff --git a/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat b/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat index 3e449a51..9810426b 100644 --- a/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat +++ b/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 0.000 false diff --git a/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index 7ef8ab98..0d63c07d 100644 --- a/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 87.8 0.000 false diff --git a/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat index e327c615..35d30866 100644 --- a/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 87.8 0.000 false diff --git a/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 83% rename from data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat rename to data/fluo/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat index a60a53a7..c318d615 100644 --- a/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/data/fluo/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Formaldehyde # Comment : # code : -# method : CIS(D∞),aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 40626229..00000000 --- a/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat index 75e61fd5..8424309e 100644 --- a/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index ff003f24..00000000 --- a/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false diff --git a/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat index 2a0455b1..6e121e1c 100644 --- a/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false diff --git a/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 85% rename from data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/fluo/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index f63e4b71..81ffca81 100644 --- a/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/fluo/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Formaldehyde # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false diff --git a/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 91747999..a51f2d2e 100644 --- a/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat index 77c9337f..967579ae 100644 --- a/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false diff --git a/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat index b09d284b..9a1625ed 100644 --- a/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat +++ b/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 0.000 false diff --git a/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index e6350b6b..94d47e4d 100644 --- a/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat index dca332c1..0abb82fe 100644 --- a/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat b/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat index 6d0b1b4e..3a459044 100644 --- a/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat index a15964db..2dd1dec9 100644 --- a/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index f1ff1c1c..17627f2d 100644 --- a/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat index 80946680..fd3306d9 100644 --- a/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index 4628d5f9..f6862917 100644 --- a/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat index 82cf0ff7..00b8fb4f 100644 --- a/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat +++ b/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index 83c5eb49..8003589a 100644 --- a/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 0.000 false diff --git a/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat index 6f0fb616..5b2b5226 100644 --- a/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat +++ b/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 0.000 false diff --git a/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 73% rename from data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/fluo/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat index 969cbaeb..a8eccfbb 100644 --- a/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Ketene # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.04 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat index a86627fe..695a5769 100644 --- a/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index 00408c62..d3da049e 100644 --- a/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index 340088c2..2a2fe226 100644 --- a/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index 9cb03a91..c999013b 100644 --- a/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false diff --git a/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index 70531714..c3b5c302 100644 --- a/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false diff --git a/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat index 070822ed..ea595fca 100644 --- a/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.22 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.22 _ _ false diff --git a/data/fluo/ketene_FCI_aug-cc-pVTZ.dat b/data/fluo/ketene_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index 078a4d23..00000000 --- a/data/fluo/ketene_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat index 299672a6..ad99c0f7 100644 --- a/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.30 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.30 _ _ false diff --git a/data/fluo/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat b/data/fluo/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f024bfcd --- /dev/null +++ b/data/fluo/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-ADC(2) [QC],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.04 _ _ false diff --git a/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 6424fed9..7bd377b7 100644 --- a/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.23 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.23 _ _ false diff --git a/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat index 2e1cf3fc..aebebb00 100644 --- a/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.31 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.31 _ _ false diff --git a/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index f9207f24..d3902a71 100644 --- a/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/data/fluo/ketene_TBE_aug-cc-pVTZ.dat b/data/fluo/ketene_TBE_aug-cc-pVTZ.dat index 88fe05c4..fba28d61 100644 --- a/data/fluo/ketene_TBE_aug-cc-pVTZ.dat +++ b/data/fluo/ketene_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 0.000 false diff --git a/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat index 247d624c..c3c8aeb5 100644 --- a/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 92.7 0.000 false diff --git a/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat index f5db6e61..27e9cb25 100644 --- a/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 92.7 0.000 false diff --git a/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 80% rename from data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat rename to data/fluo/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat index 9f566d04..b887365a 100644 --- a/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/data/fluo/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Nitrosomethane # Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index c331a4d3..00000000 --- a/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false diff --git a/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/fluo/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 2f4ad737..126654fc 100644 --- a/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/fluo/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat index 54b90728..f3cf31e5 100644 --- a/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat +++ b/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 0.000 false diff --git a/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat index 1ec49579..ed24232a 100644 --- a/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 87.2 _ false diff --git a/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat index fbe99eb9..a06de229 100644 --- a/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 87.2 _ false diff --git a/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat similarity index 81% rename from data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat rename to data/fluo/thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat index fbe3a4ae..4a236cfd 100644 --- a/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/data/fluo/thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Thioformaldehyde # Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 +# set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat deleted file mode 100644 index e71b95f9..00000000 --- a/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : MRCC -# method : FCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,0 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat similarity index 93% rename from data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat rename to data/fluo/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 2b82e38a..3a2f5529 100644 --- a/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/data/fluo/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : -# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# method : SOS-ADC(2) [QC],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat index 61380efc..a58c743e 100644 --- a/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat +++ b/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/dataset/index.html b/dataset/index.html index 47484eb8..57c28c8a 100644 --- a/dataset/index.html +++ b/dataset/index.html @@ -59,7 +59,7 @@ "headline": "Dataset", "description" : "function adjustSticky() { const height = $(\u0022nav\u0022).height() $(\u0022thead.sticky tr th \u0022).css(\u0022top\u0022, height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); $(\u0022input[type=\u0027checkbox\u0027]\u0022).trigger(\u0022change\u0022) $(\u0022input[type=\u0027number\u0027].range\u0022).trigger(\u0022change\u0022) adjustSticky(); $(window).resize(adjustSticky) var slist = $(\u0022#SelectList\u0022) getAllSelect().each(function () { $(\u0022\u0022).text($(\u0027label[for=\u0022\u0027 \u002b $(this).attr(\u0027id\u0027) \u002b \u0027\u0022]\u0027).text()).appendTo(slist) }) $(\u0027[data-needbrowser],[data-neednotbrowser]\u0027).each(function () { function test(key, value) { switch (key) { case \u0022", "inLanguage" : "en", - "wordCount": 2247 , + "wordCount": 2193 , "datePublished" : "0001-01-01T00:00:00", "dateModified" : "0001-01-01T00:00:00", "image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png", @@ -91,7 +91,7 @@ - + @@ -385,11 +385,7 @@ MathJax.Hub.Config({ for (mol of uniq(subset.map(d => d.molecule))) { const submol = subset.filter(d => d.molecule === mol) const source = submol.find((d) => { - if (db.sets.get(d.set.name)[d.set.index] === "10.1021/acs.jctc.8b01205") { - return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ" - } else { - return d.method.isTBE - } + return d.method.isTBE && d.method.basis === "aug-cc-pVTZ" }) if (source !== undefined) { for (const dat of submol.filter((d) => d !== source)) { @@ -1035,11 +1031,11 @@ MathJax.Hub.Config({ @@ -1290,7 +1286,7 @@ function getFluoFilesName(){

- Hugo v0.87.0 powered  •  Theme Beautiful Hugo adapted from Beautiful Jekyll + Hugo v0.89.0 powered  •  Theme Beautiful Hugo adapted from Beautiful Jekyll

diff --git a/index.html b/index.html index e412748c..bbae1922 100644 --- a/index.html +++ b/index.html @@ -43,7 +43,7 @@ - + @@ -350,7 +350,7 @@ The corresponding literature references associated with the QUEST dataset can be

- Hugo v0.87.0 powered  •  Theme Beautiful Hugo adapted from Beautiful Jekyll + Hugo v0.89.0 powered  •  Theme Beautiful Hugo adapted from Beautiful Jekyll

diff --git a/index.xml b/index.xml index 22f2e1d4..acdf2674 100644 --- a/index.xml +++ b/index.xml @@ -23,7 +23,7 @@ Mon, 01 Jan 0001 00:00:00 +0000 mveril@irsamc.ups-tlse.fr (M. Véril) https://lcpq.github.io/QUESTDB_website/references/ - function getAbsFilesName(){ var 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_aug-cc-pVTZ.dat","abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat","abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat","abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat","abs/naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat","abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat","abs/naphthalene_TBE_aug-cc-pVTZ.dat","abs/nco_RO-CC3_aug-cc-pVTZ.dat","abs/nco_RO-CCSD_aug-cc-pVTZ.dat","abs/nco_TBE_aug-cc-pVTZ.dat","abs/nco_U-CC3_aug-cc-pVTZ.dat","abs/nco_U-CCSD_aug-cc-pVTZ.dat","abs/nh2_RO-CCSD_aug-cc-pVTZ.dat","abs/nh2_U-CCSD_aug-cc-pVTZ.dat","abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat","abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat","abs/nitromethyl_TBE_aug-cc-pVTZ.dat","abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat","abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat","abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat","abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat","abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat","abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat","abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat","abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat","abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CC2_aug-cc-pVTZ.dat","abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat","abs/nitrosomethane_CC3_6-31+G(d).dat","abs/nitrosomethane_CC3_6-31+G(d)_double.dat","abs/nitrosomethane_CC3_aug-cc-pVDZ.dat","abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat","abs/nitrosomethane_CC3_aug-cc-pVQZ.dat","abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat","abs/nitrosomethane_CC3_aug-cc-pVTZ.dat","abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat","abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat","abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat","abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CCSDT_6-31+G(d).dat","abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat","abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat","abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat","abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat","abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat","abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat","abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat","abs/nitrosomethane_FCI_6-31+G(d)_double.dat","abs/nitrosomethane_FCI_aug-cc-pVDZ.dat","abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat","abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat","abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat","abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat","abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat","abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat","abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat","abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat","abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat","abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat","abs/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat","abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat","abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat","abs/nitrosomethane_TBE(Full)_CBS.dat","abs/nitrosomethane_TBE_CBS_double.dat","abs/nitrosomethane_TBE_aug-cc-pVTZ.dat","abs/nitrosomethane_TBE_aug-cc-pVTZ_double.dat","abs/nitrosomethane_exp.dat","abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat","abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat","abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat","abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat","abs/nitroxyl_CASPT2_6-31+G(d)_double.dat","abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat","abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat","abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat","abs/nitroxyl_CC2_aug-cc-pVTZ.dat","abs/nitroxyl_CC3_6-31+G(d)_double.dat","abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat","abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat","abs/nitroxyl_CC3_aug-cc-pVTZ.dat","abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat","abs/nitroxyl_CCSD(T)(a)_aug-cc-pVTZ.dat","abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat","abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat","abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat","abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat","abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat","abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat","abs/nitroxyl_CCSDT_6-31+G(d)_double.dat","abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat","abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat","abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat","abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat","abs/nitroxyl_CCSD_aug-cc-pVTZ.dat","abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat","abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat","abs/nitroxyl_FCI_6-31+G(d)_double.dat","abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat","abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat","abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat","abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat","abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat","abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat","abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat","abs/nitroxyl_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return files } function getFluoFilesName(){ var 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- Hugo v0.87.0 powered  •  Theme Beautiful Hugo adapted from Beautiful Jekyll + Hugo v0.89.0 powered  •  Theme Beautiful Hugo adapted from Beautiful Jekyll

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